methyl 1,4-dimethylcyclohexane-1-carboxylate

C10H18O2 — CID 23513561

IUPACmethyl 1,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(C)CC1
InChIInChI=1S/C10H18O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyYLQLGTFGVSLQJL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds1

About methyl 1,4-dimethylcyclohexane-1-carboxylate

methyl 1,4-dimethylcyclohexane-1-carboxylate (PubChem CID 23513561) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 1,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethylcyclohexane-1-carboxylate
PubChem CID23513561
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 1,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(C)CC1
InChIInChI=1S/C10H18O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyYLQLGTFGVSLQJL-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 1,4-dimethylcyclohexane-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

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Diethyl 1,4-cyclohexanedicarboxylate
CID 254555
Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CID 170993
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
CID 91799283
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
Methyl 3-methylcyclohexanecarboxylate
CID 21259590
Methyl 6-methyloctanoate
CID 523245
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3R)-rel-
CID 121232827
Cyclohexaneacetic acid, methyl ester
CID 139743
Methyl 3,7-dimethyl-6-octenoate
CID 14718574

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1,4-dimethylcyclohexane-1-carboxylate (CID 23513561) is methyl 1,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(C)CC1.
What is the InChIKey of methyl 1,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is YLQLGTFGVSLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 1,4-dimethylcyclohexane-1-carboxylate?
methyl 1,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 23513561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).