4-phenylbutan-2-one;prop-1-ene

C13H18O — CID 166128425

IUPAC4-phenylbutan-2-one;prop-1-ene
SMILESC=CC.CC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O.C3H6/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-2/h2-6H,7-8H2,1H3;3H,1H2,2H3
InChIKeySZSRTCZTNSYNPB-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.40
Rot. Bonds3

About 4-phenylbutan-2-one;prop-1-ene

4-phenylbutan-2-one;prop-1-ene (PubChem CID 166128425) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-phenylbutan-2-one;prop-1-ene.

Molecular Properties

Compound Name4-phenylbutan-2-one;prop-1-ene
PubChem CID166128425
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-phenylbutan-2-one;prop-1-ene
SMILESC=CC.CC(=O)CCc1ccccc1
InChIInChI=1S/C10H12O.C3H6/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-2/h2-6H,7-8H2,1H3;3H,1H2,2H3
InChIKeySZSRTCZTNSYNPB-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenol;4-phenylbutan-2-one
CID 160537429
5-phenylpentan-2-one
CID 16701
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
butyl acetate;4-phenylbutan-2-one
CID 174875943
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
CID 11368501
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
lanthanum;3-phenylpropanoic acid
CID 174887955
ethane;3-phenylpropanoyl chloride
CID 90742356
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutan-2-one;prop-1-ene?
The IUPAC name of 4-phenylbutan-2-one;prop-1-ene (CID 166128425) is 4-phenylbutan-2-one;prop-1-ene.
What is the SMILES notation for 4-phenylbutan-2-one;prop-1-ene?
The canonical SMILES for 4-phenylbutan-2-one;prop-1-ene is C=CC.CC(=O)CCc1ccccc1.
What is the InChIKey of 4-phenylbutan-2-one;prop-1-ene?
The InChIKey is SZSRTCZTNSYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C3H6/c1-9(11)7-8-10-5-3-2-4-6-10;1-3-2/h2-6H,7-8H2,1H3;3H,1H2,2H3.
What are the key properties of 4-phenylbutan-2-one;prop-1-ene?
4-phenylbutan-2-one;prop-1-ene has a molecular weight of 190.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutan-2-one;prop-1-ene is sourced from PubChem (CID 166128425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).