[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate

C31H48O4 — CID 138529164

IUPAC[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
SMILESCCCCCc1ccc(C2CCC(C3CCC(CCCC(COC=O)COC=O)CC3)CC2)cc1
InChIInChI=1S/C31H48O4/c1-2-3-4-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-5-8-27(21-34-23-32)22-35-24-33/h9-10,13-14,23-24,26-27,29-31H,2-8,11-12,15-22H2,1H3
InChIKeyIEBQJBKHXQITSU-UHFFFAOYSA-N
MW484.72 g/mol
LogP7.63
Rot. Bonds16

About [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate

[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate (PubChem CID 138529164) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate.

Molecular Properties

Compound Name[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
PubChem CID138529164
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate
SMILESCCCCCc1ccc(C2CCC(C3CCC(CCCC(COC=O)COC=O)CC3)CC2)cc1
InChIInChI=1S/C31H48O4/c1-2-3-4-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-5-8-27(21-34-23-32)22-35-24-33/h9-10,13-14,23-24,26-27,29-31H,2-8,11-12,15-22H2,1H3
InChIKeyIEBQJBKHXQITSU-UHFFFAOYSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 19798733
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate?
The IUPAC name of [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate (CID 138529164) is [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate.
What is the SMILES notation for [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate?
The canonical SMILES for [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate is CCCCCc1ccc(C2CCC(C3CCC(CCCC(COC=O)COC=O)CC3)CC2)cc1.
What is the InChIKey of [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate?
The InChIKey is IEBQJBKHXQITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O4/c1-2-3-4-6-25-9-13-28(14-10-25)30-17-19-31(20-18-30)29-15-11-26(12-16-29)7-5-8-27(21-34-23-32)22-35-24-33/h9-10,13-14,23-24,26-27,29-31H,2-8,11-12,15-22H2,1H3.
What are the key properties of [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate?
[2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate has a molecular weight of 484.72 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] formate is sourced from PubChem (CID 138529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).