butyl acetate;4-phenylbutan-2-one

C16H24O3 — CID 174875943

IUPACbutyl acetate;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.CCCCOC(C)=O
InChIInChI=1S/C10H12O.C6H12O2/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-4-5-8-6(2)7/h2-6H,7-8H2,1H3;3-5H2,1-2H3
InChIKeyUPEORWNHRZQAJZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.56
Rot. Bonds6

About butyl acetate;4-phenylbutan-2-one

butyl acetate;4-phenylbutan-2-one (PubChem CID 174875943) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is butyl acetate;4-phenylbutan-2-one.

Molecular Properties

Compound Namebutyl acetate;4-phenylbutan-2-one
PubChem CID174875943
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namebutyl acetate;4-phenylbutan-2-one
SMILESCC(=O)CCc1ccccc1.CCCCOC(C)=O
InChIInChI=1S/C10H12O.C6H12O2/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-4-5-8-6(2)7/h2-6H,7-8H2,1H3;3-5H2,1-2H3
InChIKeyUPEORWNHRZQAJZ-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.56
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

benzyl acetate;butyl acetate
CID 158391193
2-phenylethyl acetate
CID 7654
benzoic acid;butyl acetate
CID 67420594
acetic acid;2-phenylethyl acetate
CID 174791962
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
benzoyl benzoate;butyl acetate
CID 174908131
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
acetic acid;butyl acetate
CID 158450873
(3-oxo-7-phenylheptyl) acetate
CID 175000203
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
1-butoxy-5-phenylpentan-3-one
CID 115002097
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of butyl acetate;4-phenylbutan-2-one?
The IUPAC name of butyl acetate;4-phenylbutan-2-one (CID 174875943) is butyl acetate;4-phenylbutan-2-one.
What is the SMILES notation for butyl acetate;4-phenylbutan-2-one?
The canonical SMILES for butyl acetate;4-phenylbutan-2-one is CC(=O)CCc1ccccc1.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;4-phenylbutan-2-one?
The InChIKey is UPEORWNHRZQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C6H12O2/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-4-5-8-6(2)7/h2-6H,7-8H2,1H3;3-5H2,1-2H3.
What are the key properties of butyl acetate;4-phenylbutan-2-one?
butyl acetate;4-phenylbutan-2-one has a molecular weight of 264.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;4-phenylbutan-2-one is sourced from PubChem (CID 174875943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).