(4-butylphenyl) 4-hex-5-enylbenzoate

C23H28O2 — CID 19972212

IUPAC(4-butylphenyl) 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-5-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(14-18-22)9-6-4-2/h3,11-18H,1,4-10H2,2H3
InChIKeyDYVXFDSAGQUFOZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.15
Rot. Bonds10

About (4-butylphenyl) 4-hex-5-enylbenzoate

(4-butylphenyl) 4-hex-5-enylbenzoate (PubChem CID 19972212) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (4-butylphenyl) 4-hex-5-enylbenzoate.

Molecular Properties

Compound Name(4-butylphenyl) 4-hex-5-enylbenzoate
PubChem CID19972212
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(4-butylphenyl) 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-5-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(14-18-22)9-6-4-2/h3,11-18H,1,4-10H2,2H3
InChIKeyDYVXFDSAGQUFOZ-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.15
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

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[4-[(E)-oct-3-enyl]phenyl]phenyl] 4-[(E)-dec-5-enyl]benzoate
CID 126610227
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
methyl 4-hex-5-enylbenzoate
CID 15527474
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
CID 19972182

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-hex-5-enylbenzoate?
The IUPAC name of (4-butylphenyl) 4-hex-5-enylbenzoate (CID 19972212) is (4-butylphenyl) 4-hex-5-enylbenzoate.
What is the SMILES notation for (4-butylphenyl) 4-hex-5-enylbenzoate?
The canonical SMILES for (4-butylphenyl) 4-hex-5-enylbenzoate is C=CCCCCc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-hex-5-enylbenzoate?
The InChIKey is DYVXFDSAGQUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(14-18-22)9-6-4-2/h3,11-18H,1,4-10H2,2H3.
What are the key properties of (4-butylphenyl) 4-hex-5-enylbenzoate?
(4-butylphenyl) 4-hex-5-enylbenzoate has a molecular weight of 336.48 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-hex-5-enylbenzoate is sourced from PubChem (CID 19972212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).