ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate

C20H36O2 — CID 59498906

IUPACethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate
SMILESC=CCCCCCCCCC1(C)CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-15-20(3)16-13-18(14-17-20)19(21)22-5-2/h4,18H,1,5-17H2,2-3H3
InChIKeyGUGZJFGOMUOTOJ-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.05
Rot. Bonds11

About ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate

ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate (PubChem CID 59498906) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate
PubChem CID59498906
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate
SMILESC=CCCCCCCCCC1(C)CCC(C(=O)OCC)CC1
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-15-20(3)16-13-18(14-17-20)19(21)22-5-2/h4,18H,1,5-17H2,2-3H3
InChIKeyGUGZJFGOMUOTOJ-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate 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

Butyloctyl Oleate
CID 71587487
alpha,alpha,4-Trimethyl-3-(1-methylvinyl)-4-vinylcyclohexylmethyl acetate
CID 3019880
(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl oleate
CID 6437587
2-Butyloctyl octadec-9-enoate
CID 53427344
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate
CID 162820437
3,5,5-Trimethylhexyl oleate
CID 6433027
l-Menthyl oleate
CID 20838909
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
(E)-2-isopropyl-5-methylcyclohexyl octadec-9-enoate
CID 12719155
6-Ethenyldecyl 2,2-dimethylpropanoate
CID 15851144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate (CID 59498906) is ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate is C=CCCCCCCCCC1(C)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate?
The InChIKey is GUGZJFGOMUOTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-15-20(3)16-13-18(14-17-20)19(21)22-5-2/h4,18H,1,5-17H2,2-3H3.
What are the key properties of ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate?
ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate has a molecular weight of 308.51 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59498906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).