[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate

C34H48O5 — CID 67912932

IUPAC[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H48O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h15-18,21-24,26-27,31H,4-14,19-20,25H2,1-3H3
InChIKeyDVLZHOAYUKGLFB-UHFFFAOYSA-N
MW536.75 g/mol
LogP9.19
Rot. Bonds16

About [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate

[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate (PubChem CID 67912932) has the molecular formula C34H48O5 and a molecular weight of 536.75 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
PubChem CID67912932
Molecular FormulaC34H48O5
Molecular Weight536.75 g/mol
Exact Mass536.35
IUPAC Name[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H48O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h15-18,21-24,26-27,31H,4-14,19-20,25H2,1-3H3
InChIKeyDVLZHOAYUKGLFB-UHFFFAOYSA-N
XLogP9.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate (CID 67912932) is [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate is CCCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The InChIKey is DVLZHOAYUKGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h15-18,21-24,26-27,31H,4-14,19-20,25H2,1-3H3.
What are the key properties of [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate has a molecular weight of 536.75 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate is sourced from PubChem (CID 67912932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).