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

C32H44O4 — CID 172551640

IUPAC(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CC)(CC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H44O4/c1-6-9-10-11-14-19-25(4)24-29(36-31(34)28-22-17-13-18-23-28)32(7-2,8-3)26(5)35-30(33)27-20-15-12-16-21-27/h12-23,25-26,29H,6-11,24H2,1-5H3
InChIKeyCISPAVDJGSXZNG-UHFFFAOYSA-N
MW492.70 g/mol
LogP8.43
Rot. Bonds15

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

(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate (PubChem CID 172551640) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
PubChem CID172551640
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate
SMILESCCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CC)(CC)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H44O4/c1-6-9-10-11-14-19-25(4)24-29(36-31(34)28-22-17-13-18-23-28)32(7-2,8-3)26(5)35-30(33)27-20-15-12-16-21-27/h12-23,25-26,29H,6-11,24H2,1-5H3
InChIKeyCISPAVDJGSXZNG-UHFFFAOYSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
CID 152761516
[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate
CID 139725649
[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate
CID 139725657
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate (CID 172551640) is (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate is CCCCCC=CC(C)CC(OC(=O)c1ccccc1)C(CC)(CC)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate?
The InChIKey is CISPAVDJGSXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-6-9-10-11-14-19-25(4)24-29(36-31(34)28-22-17-13-18-23-28)32(7-2,8-3)26(5)35-30(33)27-20-15-12-16-21-27/h12-23,25-26,29H,6-11,24H2,1-5H3.
What are the key properties of (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate?
(4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate has a molecular weight of 492.70 g/mol, XLogP of 8.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3,3-diethyl-6-methyltridec-7-en-2-yl) benzoate is sourced from PubChem (CID 172551640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).