(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate

C32H44O4 — CID 172551645

IUPAC(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CCCC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H44O4/c1-5-7-9-10-13-18-25(3)24-30(36-32(34)28-21-16-12-17-22-28)29(23-8-6-2)26(4)35-31(33)27-19-14-11-15-20-27/h11-22,25-26,29-30H,5-10,23-24H2,1-4H3
InChIKeyZXXRPQPURVOFCX-UHFFFAOYSA-N
MW492.70 g/mol
LogP8.43
Rot. Bonds16

About (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate

(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate (PubChem CID 172551645) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
PubChem CID172551645
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CCCC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H44O4/c1-5-7-9-10-13-18-25(3)24-30(36-32(34)28-21-16-12-17-22-28)29(23-8-6-2)26(4)35-31(33)27-19-14-11-15-20-27/h11-22,25-26,29-30H,5-10,23-24H2,1-4H3
InChIKeyZXXRPQPURVOFCX-UHFFFAOYSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
CID 172551638
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551640
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
decan-4-yl benzoate
CID 13141769
1-hydroxydecyl benzoate
CID 54112556
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate (CID 172551645) is (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate is CCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CCCC)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate?
The InChIKey is ZXXRPQPURVOFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-5-7-9-10-13-18-25(3)24-30(36-32(34)28-21-16-12-17-22-28)29(23-8-6-2)26(4)35-31(33)27-19-14-11-15-20-27/h11-22,25-26,29-30H,5-10,23-24H2,1-4H3.
What are the key properties of (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate?
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate has a molecular weight of 492.70 g/mol, XLogP of 8.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate is sourced from PubChem (CID 172551645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).