(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate

C24H30O4 — CID 142273525

IUPAC(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
SMILESCCC(CC)C(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-18(6-2)21(27-22(25)19-14-10-8-11-15-19)24(4,7-3)28-23(26)20-16-12-9-13-17-20/h8-18,21H,5-7H2,1-4H3
InChIKeyBCYXFZTUNFBTHF-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.67
Rot. Bonds9

About (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate

(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate (PubChem CID 142273525) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
PubChem CID142273525
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
SMILESCCC(CC)C(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-18(6-2)21(27-22(25)19-14-10-8-11-15-19)24(4,7-3)28-23(26)20-16-12-9-13-17-20/h8-18,21H,5-7H2,1-4H3
InChIKeyBCYXFZTUNFBTHF-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
CID 66778430
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1-aminopropyl benzoate;copper
CID 70588917
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
2,3-dibenzoyloxy-2-methoxybutanedioic acid
CID 90009144
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate?
The IUPAC name of (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate (CID 142273525) is (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate is CCC(CC)C(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate?
The InChIKey is BCYXFZTUNFBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-5-18(6-2)21(27-22(25)19-14-10-8-11-15-19)24(4,7-3)28-23(26)20-16-12-9-13-17-20/h8-18,21H,5-7H2,1-4H3.
What are the key properties of (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate?
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate is sourced from PubChem (CID 142273525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).