6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate

C26H34O2 — CID 175474720

IUPAC6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate
SMILESCCCc1cc(C=CCCC(C)OC(=O)c2ccccc2)ccc1C(C)(C)C
InChIInChI=1S/C26H34O2/c1-6-12-23-19-21(17-18-24(23)26(3,4)5)14-11-10-13-20(2)28-25(27)22-15-8-7-9-16-22/h7-9,11,14-20H,6,10,12-13H2,1-5H3
InChIKeyGUKMIYYAHXCMLG-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.98
Rot. Bonds8

About 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate

6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate (PubChem CID 175474720) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate.

Molecular Properties

Compound Name6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate
PubChem CID175474720
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate
SMILESCCCc1cc(C=CCCC(C)OC(=O)c2ccccc2)ccc1C(C)(C)C
InChIInChI=1S/C26H34O2/c1-6-12-23-19-21(17-18-24(23)26(3,4)5)14-11-10-13-20(2)28-25(27)22-15-8-7-9-16-22/h7-9,11,14-20H,6,10,12-13H2,1-5H3
InChIKeyGUKMIYYAHXCMLG-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
4-benzoyloxypentanoic acid;phenol
CID 175108201
[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
CID 165413332
[2-benzoyloxy-3,4-di(propan-2-yl)-6-propylphenyl] benzoate
CID 87397433
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
2-benzoyloxypropyl-diethyl-propylazanium
CID 153475716
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate?
The IUPAC name of 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate (CID 175474720) is 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate.
What is the SMILES notation for 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate?
The canonical SMILES for 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate is CCCc1cc(C=CCCC(C)OC(=O)c2ccccc2)ccc1C(C)(C)C.
What is the InChIKey of 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate?
The InChIKey is GUKMIYYAHXCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-6-12-23-19-21(17-18-24(23)26(3,4)5)14-11-10-13-20(2)28-25(27)22-15-8-7-9-16-22/h7-9,11,14-20H,6,10,12-13H2,1-5H3.
What are the key properties of 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate?
6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate has a molecular weight of 378.56 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-3-propylphenyl)hex-5-en-2-yl benzoate is sourced from PubChem (CID 175474720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).