methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate

C27H48O2 — CID 70376540

IUPACmethyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(CCC2CCC(CCC3CCC(C(=O)OC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28)29-2/h21-26H,3-20H2,1-2H3
InChIKeyZBRHMPFNLABVPS-UHFFFAOYSA-N
MW404.68 g/mol
LogP7.94
Rot. Bonds9

About methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate

methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 70376540) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
PubChem CID70376540
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Namemethyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(CCC2CCC(CCC3CCC(C(=O)OC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28)29-2/h21-26H,3-20H2,1-2H3
InChIKeyZBRHMPFNLABVPS-UHFFFAOYSA-N
XLogP7.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
methyl 4-[5-(4-methoxycarbonylcyclohexyl)-3-methylidenepentyl]cyclohexane-1-carboxylate
CID 142000663
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
methyl 4-[4-(3-hydroxypropyl)cyclohexyl]cyclohexane-1-carboxylate
CID 18979612
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
CID 59289029

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate (CID 70376540) is methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate is CCCC1CCC(CCC2CCC(CCC3CCC(C(=O)OC)CC3)CC2)CC1.
What is the InChIKey of methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is ZBRHMPFNLABVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28)29-2/h21-26H,3-20H2,1-2H3.
What are the key properties of methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate?
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 404.68 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70376540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).