(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate

C33H46O2 — CID 67857338

IUPAC(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C33H46O2/c1-3-5-7-11-27-15-17-28(18-16-27)13-9-10-14-29-19-23-31(24-20-29)33(34)35-32-25-21-30(22-26-32)12-8-6-4-2/h9,13,19-28H,3-8,10-12,14-18H2,1-2H3/b13-9+
InChIKeyGTFTUCYBGOABBG-UKTHLTGXSA-N
MW474.73 g/mol
LogP9.51
Rot. Bonds14

About (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate

(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate (PubChem CID 67857338) has the molecular formula C33H46O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
PubChem CID67857338
Molecular FormulaC33H46O2
Molecular Weight474.73 g/mol
Exact Mass474.35
IUPAC Name(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C33H46O2/c1-3-5-7-11-27-15-17-28(18-16-27)13-9-10-14-29-19-23-31(24-20-29)33(34)35-32-25-21-30(22-26-32)12-8-6-4-2/h9,13,19-28H,3-8,10-12,14-18H2,1-2H3/b13-9+
InChIKeyGTFTUCYBGOABBG-UKTHLTGXSA-N
XLogP9.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate?
The IUPAC name of (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate (CID 67857338) is (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate.
What is the SMILES notation for (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate?
The canonical SMILES for (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate is CCCCCc1ccc(OC(=O)c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate?
The InChIKey is GTFTUCYBGOABBG-UKTHLTGXSA-N. The full InChI is InChI=1S/C33H46O2/c1-3-5-7-11-27-15-17-28(18-16-27)13-9-10-14-29-19-23-31(24-20-29)33(34)35-32-25-21-30(22-26-32)12-8-6-4-2/h9,13,19-28H,3-8,10-12,14-18H2,1-2H3/b13-9+.
What are the key properties of (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate?
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate has a molecular weight of 474.73 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate is sourced from PubChem (CID 67857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).