(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate

C29H38O4 — CID 172551638

IUPAC(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C29H38O4/c1-5-6-7-8-11-16-22(2)21-27(33-29(31)26-19-14-10-15-20-26)23(3)24(4)32-28(30)25-17-12-9-13-18-25/h9-20,22-24,27H,5-8,21H2,1-4H3
InChIKeyRWVMXYQLOJJZJR-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.26
Rot. Bonds13

About (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate

(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate (PubChem CID 172551638) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
PubChem CID172551638
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C29H38O4/c1-5-6-7-8-11-16-22(2)21-27(33-29(31)26-19-14-10-15-20-26)23(3)24(4)32-28(30)25-17-12-9-13-18-25/h9-20,22-24,27H,5-8,21H2,1-4H3
InChIKeyRWVMXYQLOJJZJR-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.26
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-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551640
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
[(2S)-pentan-2-yl] benzoate
CID 101019298
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
[(2S,3R,4E,8E,10E)-2-azido-1-hydroxy-9-methyloctadeca-4,8,10-trien-3-yl] benzoate
CID 45258619
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
CID 152761516
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate (CID 172551638) is (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate is CCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(C)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate?
The InChIKey is RWVMXYQLOJJZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-5-6-7-8-11-16-22(2)21-27(33-29(31)26-19-14-10-15-20-26)23(3)24(4)32-28(30)25-17-12-9-13-18-25/h9-20,22-24,27H,5-8,21H2,1-4H3.
What are the key properties of (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate?
(4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate has a molecular weight of 450.62 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3,6-dimethyltridec-7-en-2-yl) benzoate is sourced from PubChem (CID 172551638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).