[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate

C30H54O3 — CID 70489434

IUPAC[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
SMILESCCCCCOC(=O)OC1(CCC2CCC(CCC)CC2)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C30H54O3/c1-4-6-7-23-32-29(31)33-30(20-17-26-13-11-25(8-5-2)12-14-26)21-18-28(19-22-30)27-15-9-24(3)10-16-27/h24-28H,4-23H2,1-3H3
InChIKeyBUOYGUBSJGCTGR-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.47
Rot. Bonds11

About [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate

[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate (PubChem CID 70489434) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
PubChem CID70489434
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate
SMILESCCCCCOC(=O)OC1(CCC2CCC(CCC)CC2)CCC(C2CCC(C)CC2)CC1
InChIInChI=1S/C30H54O3/c1-4-6-7-23-32-29(31)33-30(20-17-26-13-11-25(8-5-2)12-14-26)21-18-28(19-22-30)27-15-9-24(3)10-16-27/h24-28H,4-23H2,1-3H3
InChIKeyBUOYGUBSJGCTGR-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.47
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
methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70489361
[1-methyl-4-(4-pentylcyclohexyl)cyclohexyl] propyl carbonate
CID 70488675
1-heptyl-1-methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 18597150
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
CID 70499390
1-ethoxy-1-pentyl-4-(4-pentylcyclohexyl)cyclohexane
CID 18597105
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-methylsulfonyl-1-pentyl-4-(4-propylcyclohexyl)cyclohexane
CID 70488661

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate?
The IUPAC name of [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate (CID 70489434) is [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate.
What is the SMILES notation for [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate?
The canonical SMILES for [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate is CCCCCOC(=O)OC1(CCC2CCC(CCC)CC2)CCC(C2CCC(C)CC2)CC1.
What is the InChIKey of [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate?
The InChIKey is BUOYGUBSJGCTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3/c1-4-6-7-23-32-29(31)33-30(20-17-26-13-11-25(8-5-2)12-14-26)21-18-28(19-22-30)27-15-9-24(3)10-16-27/h24-28H,4-23H2,1-3H3.
What are the key properties of [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate?
[4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate has a molecular weight of 462.76 g/mol, XLogP of 9.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)-1-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] pentyl carbonate is sourced from PubChem (CID 70489434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).