ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate

C18H32O3 — CID 21399133

IUPACethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate
SMILESCCCCCC(C)CC1=CC(O)(CC(=O)OCC)CCC1
InChIInChI=1S/C18H32O3/c1-4-6-7-9-15(3)12-16-10-8-11-18(20,13-16)14-17(19)21-5-2/h13,15,20H,4-12,14H2,1-3H3
InChIKeyCFIBIMYEXPCYAG-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.39
Rot. Bonds9

About ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate

ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate (PubChem CID 21399133) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate
PubChem CID21399133
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate
SMILESCCCCCC(C)CC1=CC(O)(CC(=O)OCC)CCC1
InChIInChI=1S/C18H32O3/c1-4-6-7-9-15(3)12-16-10-8-11-18(20,13-16)14-17(19)21-5-2/h13,15,20H,4-12,14H2,1-3H3
InChIKeyCFIBIMYEXPCYAG-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[1-hydroxy-3-(2,6,6-trimethyloctyl)cyclopent-2-en-1-yl]acetate
CID 21399155
1-(2-methylheptyl)cyclopropene
CID 22621699
ethyl (4S)-4-methylnonanoate
CID 92950939
1-butyl-3-ethoxycyclohex-2-en-1-ol
CID 101150248
3-(2-methylhexyl)cyclohex-2-en-1-one
CID 102046496
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
octan-2-yl 2-(1-aminocyclopentyl)acetate
CID 64700419
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 174154255
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate (CID 21399133) is ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate is CCCCCC(C)CC1=CC(O)(CC(=O)OCC)CCC1.
What is the InChIKey of ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate?
The InChIKey is CFIBIMYEXPCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-6-7-9-15(3)12-16-10-8-11-18(20,13-16)14-17(19)21-5-2/h13,15,20H,4-12,14H2,1-3H3.
What are the key properties of ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate?
ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate has a molecular weight of 296.45 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-3-(2-methylheptyl)cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 21399133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).