methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate

C28H50O3 — CID 70488012

IUPACmethyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
SMILESCCCCCC1CCC(CCC2(OC(=O)OC)CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C28H50O3/c1-4-5-6-7-23-10-12-24(13-11-23)16-19-28(31-27(29)30-3)20-17-26(18-21-28)25-14-8-22(2)9-15-25/h22-26H,4-21H2,1-3H3
InChIKeyALVJCOKBFSCKQU-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.69
Rot. Bonds9

About methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate

methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate (PubChem CID 70488012) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
PubChem CID70488012
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Namemethyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
SMILESCCCCCC1CCC(CCC2(OC(=O)OC)CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C28H50O3/c1-4-5-6-7-23-10-12-24(13-11-23)16-19-28(31-27(29)30-3)20-17-26(18-21-28)25-14-8-22(2)9-15-25/h22-26H,4-21H2,1-3H3
InChIKeyALVJCOKBFSCKQU-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70489361
[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
CID 70489434
4-(4-hexylcyclohexyl)-1-methoxy-1-pentylcyclohexane
CID 18597158
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-ethoxy-1-pentyl-4-(4-pentylcyclohexyl)cyclohexane
CID 18597105
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
CID 70488675
methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
CID 70499390
1-heptyl-1-methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 18597150
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate?
The IUPAC name of methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate (CID 70488012) is methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate.
What is the SMILES notation for methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate?
The canonical SMILES for methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate is CCCCCC1CCC(CCC2(OC(=O)OC)CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate?
The InChIKey is ALVJCOKBFSCKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-4-5-6-7-23-10-12-24(13-11-23)16-19-28(31-27(29)30-3)20-17-26(18-21-28)25-14-8-22(2)9-15-25/h22-26H,4-21H2,1-3H3.
What are the key properties of methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate?
methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate has a molecular weight of 434.71 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate is sourced from PubChem (CID 70488012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).