기본 정보
- CAS
32531-56-9- 표준 SMILES
C=C[C@]1(C)CC[C@@H]2[C@H]([C@@H]1C(=C)C)C2(C)C- InChIKey
LKQMMFFQYMYQOJ-QVHKTLOISA-N- 분자식
- C15H24
- 평균 분자량
- 204.35 g/mol
- 단동위원소 질량
- 204.18780077
개요
Bicycloelemene is a carbobicyclic compound that is 7,7-dimethylbicyclo[4.1.0]heptane substituted by prop-1-en-2-yl, ethenyl and methyl groups at positions 2, 3 and 3, respectively (the 1R,2R,3S,6R-stereoisomer). It is a sesquiterpene isolated from the leaves of several plant species. It has a role as a volatile oil component. It is an a bicycloelemene, a sesquiterpene and a carbobicyclic compound.
이름 및 식별자
- 우선 이름
- Bicyclo(4.1.0)heptane, 3-ethenyl-3,7,7-trimethyl-2-(1-methylethenyl)-, (1R-(1alpha,2alpha,3beta,6alpha))-
- IUPAC
- (1R,2R,3S,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane
이름 및 동의어
DTXSID50186242Bicyclo(4.1.0)heptane, 3-ethenyl-3,7,7-trimethyl-2-(1-methylethenyl)-, (1R-(1alpha,2alpha,3beta,6alpha))-RefChem:1079820DTXCID60108733(1R,2R,3S,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo(4.1.0)heptaneSCHEMBL30105500Q67879752(1R,2R,3S,6R)-3-Ethenyl-3,7,7-trimethyl-2-(prop-1-en-2-yl)bicyclo[4.1.0]heptane(1R,6R)-3beta-Vinyl-3,7,7-trimethyl-2alpha-(1-methylethenyl)bicyclo[4.1.0]heptane
데이터베이스 식별자
- CAS
32531-56-9- PubChem CID
- 56842786
- DTXSID
DTXSID50186242- ChEBI
CHEBI:172935
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 310
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