(3-oxo-7-phenylheptyl) acetate

C15H20O3 — CID 175000203

IUPAC(3-oxo-7-phenylheptyl) acetate
SMILESCC(=O)OCCC(=O)CCCCc1ccccc1
InChIInChI=1S/C15H20O3/c1-13(16)18-12-11-15(17)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyXYNHMLKTCMLFFR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.92
Rot. Bonds8

About (3-oxo-7-phenylheptyl) acetate

(3-oxo-7-phenylheptyl) acetate (PubChem CID 175000203) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3-oxo-7-phenylheptyl) acetate.

Molecular Properties

Compound Name(3-oxo-7-phenylheptyl) acetate
PubChem CID175000203
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3-oxo-7-phenylheptyl) acetate
SMILESCC(=O)OCCC(=O)CCCCc1ccccc1
InChIInChI=1S/C15H20O3/c1-13(16)18-12-11-15(17)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyXYNHMLKTCMLFFR-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
acetyl 5-phenylpentanoate
CID 173141097
13-phenyltridecane-2,4-dione
CID 19792481
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
8-amino-1-phenyloctan-4-one
CID 116571907
butyl acetate;4-phenylbutan-2-one
CID 174875943
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115
[3-methylidene-7-(4-methylphenyl)heptyl] acetate
CID 143300783
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of (3-oxo-7-phenylheptyl) acetate?
The IUPAC name of (3-oxo-7-phenylheptyl) acetate (CID 175000203) is (3-oxo-7-phenylheptyl) acetate.
What is the SMILES notation for (3-oxo-7-phenylheptyl) acetate?
The canonical SMILES for (3-oxo-7-phenylheptyl) acetate is CC(=O)OCCC(=O)CCCCc1ccccc1.
What is the InChIKey of (3-oxo-7-phenylheptyl) acetate?
The InChIKey is XYNHMLKTCMLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(16)18-12-11-15(17)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of (3-oxo-7-phenylheptyl) acetate?
(3-oxo-7-phenylheptyl) acetate has a molecular weight of 248.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-7-phenylheptyl) acetate is sourced from PubChem (CID 175000203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).