(1-methoxy-1-oxoheptan-2-yl) benzoate

C15H20O4 — CID 13122642

IUPAC(1-methoxy-1-oxoheptan-2-yl) benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O4/c1-3-4-6-11-13(15(17)18-2)19-14(16)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3
InChIKeyLWCAWKZZWAHTME-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.97
Rot. Bonds7

About (1-methoxy-1-oxoheptan-2-yl) benzoate

(1-methoxy-1-oxoheptan-2-yl) benzoate (PubChem CID 13122642) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1-methoxy-1-oxoheptan-2-yl) benzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxoheptan-2-yl) benzoate
PubChem CID13122642
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1-methoxy-1-oxoheptan-2-yl) benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O4/c1-3-4-6-11-13(15(17)18-2)19-14(16)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3
InChIKeyLWCAWKZZWAHTME-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-methoxy-1-oxoheptan-2-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
decan-4-yl benzoate
CID 13141769
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
methyl benzoate;pentane
CID 142510193
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
CID 102395340
(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
2-aminodecyl benzoate
CID 141308993
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxoheptan-2-yl) benzoate?
The IUPAC name of (1-methoxy-1-oxoheptan-2-yl) benzoate (CID 13122642) is (1-methoxy-1-oxoheptan-2-yl) benzoate.
What is the SMILES notation for (1-methoxy-1-oxoheptan-2-yl) benzoate?
The canonical SMILES for (1-methoxy-1-oxoheptan-2-yl) benzoate is CCCCCC(OC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of (1-methoxy-1-oxoheptan-2-yl) benzoate?
The InChIKey is LWCAWKZZWAHTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-4-6-11-13(15(17)18-2)19-14(16)12-9-7-5-8-10-12/h5,7-10,13H,3-4,6,11H2,1-2H3.
What are the key properties of (1-methoxy-1-oxoheptan-2-yl) benzoate?
(1-methoxy-1-oxoheptan-2-yl) benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxoheptan-2-yl) benzoate is sourced from PubChem (CID 13122642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).