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

C24H44O3 — CID 70489361

IUPACmethyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
SMILESCCCCCC1CCC(C2CCC(CCCCC)(OC(=O)OC)CC2)CC1
InChIInChI=1S/C24H44O3/c1-4-6-8-10-20-11-13-21(14-12-20)22-15-18-24(19-16-22,17-9-7-5-2)27-23(25)26-3/h20-22H,4-19H2,1-3H3
InChIKeyRUOSVIAOBWAQFX-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.67
Rot. Bonds10

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

methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate (PubChem CID 70489361) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
PubChem CID70489361
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Namemethyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
SMILESCCCCCC1CCC(C2CCC(CCCCC)(OC(=O)OC)CC2)CC1
InChIInChI=1S/C24H44O3/c1-4-6-8-10-20-11-13-21(14-12-20)22-15-18-24(19-16-22,17-9-7-5-2)27-23(25)26-3/h20-22H,4-19H2,1-3H3
InChIKeyRUOSVIAOBWAQFX-UHFFFAOYSA-N
XLogP7.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.67
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 [4-(4-methylcyclohexyl)-1-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] carbonate
CID 70488012
4-(4-hexylcyclohexyl)-1-methoxy-1-pentylcyclohexane
CID 18597158
1-ethoxy-1-pentyl-4-(4-pentylcyclohexyl)cyclohexane
CID 18597105
methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
CID 70499390
[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
CID 70489434
1-heptyl-1-methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 18597150
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
CID 70488675
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803
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

Frequently Asked Questions

What is the IUPAC name of methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The IUPAC name of methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate (CID 70489361) is methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate.
What is the SMILES notation for methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The canonical SMILES for methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate is CCCCCC1CCC(C2CCC(CCCCC)(OC(=O)OC)CC2)CC1.
What is the InChIKey of methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
The InChIKey is RUOSVIAOBWAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-4-6-8-10-20-11-13-21(14-12-20)22-15-18-24(19-16-22,17-9-7-5-2)27-23(25)26-3/h20-22H,4-19H2,1-3H3.
What are the key properties of methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate?
methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate has a molecular weight of 380.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate is sourced from PubChem (CID 70489361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).