[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate

C23H28O4 — CID 154100182

IUPAC[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
SMILESCCCC(C)(C(C)OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-5-16-23(4,17(2)26-21(24)19-12-8-6-9-13-19)18(3)27-22(25)20-14-10-7-11-15-20/h6-15,17-18H,5,16H2,1-4H3
InChIKeyXZOOSFYYDPNQLA-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.28
Rot. Bonds8

About [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate

[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate (PubChem CID 154100182) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate.

Molecular Properties

Compound Name[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
PubChem CID154100182
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
SMILESCCCC(C)(C(C)OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-5-16-23(4,17(2)26-21(24)19-12-8-6-9-13-19)18(3)27-22(25)20-14-10-7-11-15-20/h6-15,17-18H,5,16H2,1-4H3
InChIKeyXZOOSFYYDPNQLA-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
[(2S)-pentan-2-yl] benzoate
CID 101019298
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2-methylpentan-2-yl benzoate;hydrate
CID 162320835

Frequently Asked Questions

What is the IUPAC name of [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate?
The IUPAC name of [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate (CID 154100182) is [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate.
What is the SMILES notation for [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate?
The canonical SMILES for [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate is CCCC(C)(C(C)OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1.
What is the InChIKey of [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate?
The InChIKey is XZOOSFYYDPNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-16-23(4,17(2)26-21(24)19-12-8-6-9-13-19)18(3)27-22(25)20-14-10-7-11-15-20/h6-15,17-18H,5,16H2,1-4H3.
What are the key properties of [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate?
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate is sourced from PubChem (CID 154100182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).