(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate

C23H28O4 — CID 141093597

IUPAC(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H28O4/c1-5-12-19(26-21(24)17-13-8-6-9-14-17)20(23(2,3)4)27-22(25)18-15-10-7-11-16-18/h6-11,13-16,19-20H,5,12H2,1-4H3
InChIKeyZGAPUXDTLZORSB-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.28
Rot. Bonds7

About (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate

(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate (PubChem CID 141093597) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
PubChem CID141093597
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H28O4/c1-5-12-19(26-21(24)17-13-8-6-9-14-17)20(23(2,3)4)27-22(25)18-15-10-7-11-16-18/h6-11,13-16,19-20H,5,12H2,1-4H3
InChIKeyZGAPUXDTLZORSB-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate?
The IUPAC name of (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate (CID 141093597) is (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate is CCCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate?
The InChIKey is ZGAPUXDTLZORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-12-19(26-21(24)17-13-8-6-9-14-17)20(23(2,3)4)27-22(25)18-15-10-7-11-16-18/h6-11,13-16,19-20H,5,12H2,1-4H3.
What are the key properties of (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate?
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate is sourced from PubChem (CID 141093597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).