[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate

C34H50O3 — CID 67912903

IUPAC[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H50O3/c1-4-6-7-11-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)37-34(35)31-20-24-32(25-21-31)36-26-9-8-10-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyOOLVSVBGLQDGJR-UHFFFAOYSA-N
MW506.77 g/mol
LogP9.82
Rot. Bonds16

About [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate (PubChem CID 67912903) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
PubChem CID67912903
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H50O3/c1-4-6-7-11-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)37-34(35)31-20-24-32(25-21-31)36-26-9-8-10-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyOOLVSVBGLQDGJR-UHFFFAOYSA-N
XLogP9.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54218988
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate?
The IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate (CID 67912903) is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate.
What is the SMILES notation for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate?
The canonical SMILES for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate is CCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCCCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate?
The InChIKey is OOLVSVBGLQDGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3/c1-4-6-7-11-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)37-34(35)31-20-24-32(25-21-31)36-26-9-8-10-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3.
What are the key properties of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate?
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate has a molecular weight of 506.77 g/mol, XLogP of 9.82, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate is sourced from PubChem (CID 67912903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).