(1-methoxy-1,3-dioxohexan-2-yl) benzoate

C14H16O5 — CID 102385655

IUPAC(1-methoxy-1,3-dioxohexan-2-yl) benzoate
SMILESCCCC(=O)C(OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-3-7-11(15)12(14(17)18-2)19-13(16)10-8-5-4-6-9-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyNZWMYCJLZAMSPC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.75
Rot. Bonds6

About (1-methoxy-1,3-dioxohexan-2-yl) benzoate

(1-methoxy-1,3-dioxohexan-2-yl) benzoate (PubChem CID 102385655) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1-methoxy-1,3-dioxohexan-2-yl) benzoate.

Molecular Properties

Compound Name(1-methoxy-1,3-dioxohexan-2-yl) benzoate
PubChem CID102385655
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(1-methoxy-1,3-dioxohexan-2-yl) benzoate
SMILESCCCC(=O)C(OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C14H16O5/c1-3-7-11(15)12(14(17)18-2)19-13(16)10-8-5-4-6-9-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyNZWMYCJLZAMSPC-UHFFFAOYSA-N
XLogP1.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butanamide;methyl benzoate
CID 174540365
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-benzyl-3-oxohexanoate
CID 10847297
1-aminopropyl benzoate;copper
CID 70588917
methyl benzoate;pentane
CID 142510193
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
1-dimethoxyphosphorylpropyl benzoate
CID 134920574
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1,1-dimethoxypropan-2-yl benzoate
CID 163440467

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1,3-dioxohexan-2-yl) benzoate?
The IUPAC name of (1-methoxy-1,3-dioxohexan-2-yl) benzoate (CID 102385655) is (1-methoxy-1,3-dioxohexan-2-yl) benzoate.
What is the SMILES notation for (1-methoxy-1,3-dioxohexan-2-yl) benzoate?
The canonical SMILES for (1-methoxy-1,3-dioxohexan-2-yl) benzoate is CCCC(=O)C(OC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of (1-methoxy-1,3-dioxohexan-2-yl) benzoate?
The InChIKey is NZWMYCJLZAMSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-7-11(15)12(14(17)18-2)19-13(16)10-8-5-4-6-9-10/h4-6,8-9,12H,3,7H2,1-2H3.
What are the key properties of (1-methoxy-1,3-dioxohexan-2-yl) benzoate?
(1-methoxy-1,3-dioxohexan-2-yl) benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1,3-dioxohexan-2-yl) benzoate is sourced from PubChem (CID 102385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).