4-methyl-5-phenylpent-1-en-3-one

C12H14O — CID 21353103

IUPAC4-methyl-5-phenylpent-1-en-3-one
SMILESC=CC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C12H14O/c1-3-12(13)10(2)9-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3
InChIKeyBVGHSMRAMZCCEF-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.62
Rot. Bonds4

About 4-methyl-5-phenylpent-1-en-3-one

4-methyl-5-phenylpent-1-en-3-one (PubChem CID 21353103) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-methyl-5-phenylpent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-5-phenylpent-1-en-3-one
PubChem CID21353103
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-methyl-5-phenylpent-1-en-3-one
SMILESC=CC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C12H14O/c1-3-12(13)10(2)9-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3
InChIKeyBVGHSMRAMZCCEF-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-phenylpent-1-en-3-one
CID 70598823
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
CID 20537348
CID 20537348
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
methyl 2-methyl-3-phenylpropanoate
CID 11105919
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenylpent-1-en-3-one?
The IUPAC name of 4-methyl-5-phenylpent-1-en-3-one (CID 21353103) is 4-methyl-5-phenylpent-1-en-3-one.
What is the SMILES notation for 4-methyl-5-phenylpent-1-en-3-one?
The canonical SMILES for 4-methyl-5-phenylpent-1-en-3-one is C=CC(=O)C(C)Cc1ccccc1.
What is the InChIKey of 4-methyl-5-phenylpent-1-en-3-one?
The InChIKey is BVGHSMRAMZCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-12(13)10(2)9-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3.
What are the key properties of 4-methyl-5-phenylpent-1-en-3-one?
4-methyl-5-phenylpent-1-en-3-one has a molecular weight of 174.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenylpent-1-en-3-one is sourced from PubChem (CID 21353103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).