ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C24H46O2 — CID 145154741

IUPACethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC.CCC(C)CCC(C)OC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C22H40O2.C2H6/c1-5-16(2)6-9-18(4)24-22(23)21-14-12-20(13-15-21)19-10-7-17(3)8-11-19;1-2/h16-21H,5-15H2,1-4H3;1-2H3
InChIKeyJLWSLCHODZSSMX-UHFFFAOYSA-N
MW366.63 g/mol
LogP7.40
Rot. Bonds7

About ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 145154741) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID145154741
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Nameethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC.CCC(C)CCC(C)OC(=O)C1CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C22H40O2.C2H6/c1-5-16(2)6-9-18(4)24-22(23)21-14-12-20(13-15-21)19-10-7-17(3)8-11-19;1-2/h16-21H,5-15H2,1-4H3;1-2H3
InChIKeyJLWSLCHODZSSMX-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 145154741) is ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC.CCC(C)CCC(C)OC(=O)C1CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is JLWSLCHODZSSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2.C2H6/c1-5-16(2)6-9-18(4)24-22(23)21-14-12-20(13-15-21)19-10-7-17(3)8-11-19;1-2/h16-21H,5-15H2,1-4H3;1-2H3.
What are the key properties of ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 366.63 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylheptan-2-yl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 145154741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).