[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate

C22H40O3 — CID 70488675

IUPAC[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
SMILESCCCCCC1CCC(C2CCC(C)(OC(=O)OCCC)CC2)CC1
InChIInChI=1S/C22H40O3/c1-4-6-7-8-18-9-11-19(12-10-18)20-13-15-22(3,16-14-20)25-21(23)24-17-5-2/h18-20H,4-17H2,1-3H3
InChIKeyDKDKVNYODAJMEG-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.89
Rot. Bonds8

About [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate

[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate (PubChem CID 70488675) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate.

Molecular Properties

Compound Name[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
PubChem CID70488675
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
SMILESCCCCCC1CCC(C2CCC(C)(OC(=O)OCCC)CC2)CC1
InChIInChI=1S/C22H40O3/c1-4-6-7-8-18-9-11-19(12-10-18)20-13-15-22(3,16-14-20)25-21(23)24-17-5-2/h18-20H,4-17H2,1-3H3
InChIKeyDKDKVNYODAJMEG-UHFFFAOYSA-N
XLogP6.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.89
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

[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
CID 70489434
methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70489361
methyl [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
CID 70488012
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187
4-(4-pentylcyclohexyl)cyclohexan-1-amine
CID 86168777
1-butyl-4-(4-butylcyclohexyl)-1-methylcyclohexane
CID 18597169

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate?
The IUPAC name of [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate (CID 70488675) is [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate.
What is the SMILES notation for [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate?
The canonical SMILES for [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate is CCCCCC1CCC(C2CCC(C)(OC(=O)OCCC)CC2)CC1.
What is the InChIKey of [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate?
The InChIKey is DKDKVNYODAJMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-4-6-7-8-18-9-11-19(12-10-18)20-13-15-22(3,16-14-20)25-21(23)24-17-5-2/h18-20H,4-17H2,1-3H3.
What are the key properties of [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate?
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate has a molecular weight of 352.56 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate is sourced from PubChem (CID 70488675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).