4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzonitrile
기본 정보
- CAS
307339-54-4- 표준 SMILES
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(C#N)cc2)C(=O)C1- InChIKey
BEMRBFZYOWCMBU-UHFFFAOYSA-N- 분자식
- C24H27NO4
- 평균 분자량
- 393.5 g/mol
이름 및 식별자
- 우선 이름
- 4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzonitrile
- IUPAC
- 4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]benzonitrile
- 영어명
- 4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzonitrile
- 분자식
- C24H27NO4
- 분자량
- 393.48
이름 및 동의어
4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzonitrileOprea1_147517STK095782AKOS000485329AKOS0163520664-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]benzonitrileST036358AN-329/100810064-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]benzonitrile4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6 )-enyl)methyl]benzenecarbonitrileBenzonitrile, 4-[(4,4-dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-
데이터베이스 식별자
- CAS
307339-54-4
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 95.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 782
물리화학적 성질
- 녹는점
- 164 · 164-166 °C(Solv: ethanol (64-17-5))
- 끓는 점
- 590.3 · 590.3±50.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.44 · 4.44±0.42(Predicted)
관련 반응
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