(3-benzoyloxy-4-methylpentan-2-yl) benzoate

C20H22O4 — CID 14043639

IUPAC(3-benzoyloxy-4-methylpentan-2-yl) benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(2)18(24-20(22)17-12-8-5-9-13-17)15(3)23-19(21)16-10-6-4-7-11-16/h4-15,18H,1-3H3
InChIKeyPONFKTYYQSXSQZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.11
Rot. Bonds6

About (3-benzoyloxy-4-methylpentan-2-yl) benzoate

(3-benzoyloxy-4-methylpentan-2-yl) benzoate (PubChem CID 14043639) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3-benzoyloxy-4-methylpentan-2-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4-methylpentan-2-yl) benzoate
PubChem CID14043639
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3-benzoyloxy-4-methylpentan-2-yl) benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(2)18(24-20(22)17-12-8-5-9-13-17)15(3)23-19(21)16-10-6-4-7-11-16/h4-15,18H,1-3H3
InChIKeyPONFKTYYQSXSQZ-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1-phenylethyl benzoate
CID 174857426
[(2S)-pentan-2-yl] benzoate
CID 101019298
[4-methyl-3-(2-methylpropoxycarbonyl)pentan-2-yl] benzoate
CID 69305038
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
1-ethylsulfanylethyl benzoate
CID 132576408
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-methylpentan-2-yl) benzoate?
The IUPAC name of (3-benzoyloxy-4-methylpentan-2-yl) benzoate (CID 14043639) is (3-benzoyloxy-4-methylpentan-2-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-4-methylpentan-2-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-4-methylpentan-2-yl) benzoate is CC(C)C(OC(=O)c1ccccc1)C(C)OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-4-methylpentan-2-yl) benzoate?
The InChIKey is PONFKTYYQSXSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(2)18(24-20(22)17-12-8-5-9-13-17)15(3)23-19(21)16-10-6-4-7-11-16/h4-15,18H,1-3H3.
What are the key properties of (3-benzoyloxy-4-methylpentan-2-yl) benzoate?
(3-benzoyloxy-4-methylpentan-2-yl) benzoate has a molecular weight of 326.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-methylpentan-2-yl) benzoate is sourced from PubChem (CID 14043639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).