4-Pentynoic acid, 3,3-dimethyl-, ethyl ester

HCID 10057729
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Basic information

CAS
66476-86-6
Standard SMILES
C#CC(C)(C)CC(=O)OCC
InChIKey
BHRNFDYQGXDOKF-UHFFFAOYSA-N
Molecular formula
C9H14O2
Average molar mass
154.21 g/mol
Monoisotopic mass
154.09937969

Names & identifiers

Preferred name
4-Pentynoic acid, 3,3-dimethyl-, ethyl ester
IUPAC
ethyl 3,3-dimethylpent-4-ynoate

Names & synonyms

66476-86-64-Pentynoic acid, 3,3-dimethyl-, ethyl esterRefChem:295390Ethyl 3,3-dimethylpent-4-ynoateethyl 3,3-dimethyl-4-pentynoateSCHEMBL1466765BHRNFDYQGXDOKF-UHFFFAOYSA-NDTXSID501255881DB-129875

Database identifiers

CAS
66476-86-6
PubChem CID
10057729
DTXSID
DTXSID501255881

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
11

Related reactions

7 records
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Compound notes

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