(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one

C17H22O — CID 11368501

IUPAC(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
SMILESC=CC/C(CCc1ccccc1)=C(/C)C(=O)CC
InChIInChI=1S/C17H22O/c1-4-9-16(14(3)17(18)5-2)13-12-15-10-7-6-8-11-15/h4,6-8,10-11H,1,5,9,12-13H2,2-3H3/b16-14+
InChIKeyRQQNHNFSISLLQV-JQIJEIRASA-N
MW242.36 g/mol
LogP4.49
Rot. Bonds7

About (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one

(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one (PubChem CID 11368501) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one.

Molecular Properties

Compound Name(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
PubChem CID11368501
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
SMILESC=CC/C(CCc1ccccc1)=C(/C)C(=O)CC
InChIInChI=1S/C17H22O/c1-4-9-16(14(3)17(18)5-2)13-12-15-10-7-6-8-11-15/h4,6-8,10-11H,1,5,9,12-13H2,2-3H3/b16-14+
InChIKeyRQQNHNFSISLLQV-JQIJEIRASA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methylidene-6-phenylhexan-3-one
CID 13485260
4-phenylbutan-2-one;prop-1-ene
CID 166128425
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406
methanamine;1-phenylpentan-3-one
CID 167492251
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
propanoyl 3-phenylpropanoate
CID 19437711
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
CID 145233908
4-bromo-5-methyl-1-phenylhex-4-en-3-one
CID 59864967
1-(4-phenylphenyl)pentan-3-one
CID 58444061
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one?
The IUPAC name of (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one (CID 11368501) is (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one.
What is the SMILES notation for (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one?
The canonical SMILES for (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one is C=CC/C(CCc1ccccc1)=C(/C)C(=O)CC.
What is the InChIKey of (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one?
The InChIKey is RQQNHNFSISLLQV-JQIJEIRASA-N. The full InChI is InChI=1S/C17H22O/c1-4-9-16(14(3)17(18)5-2)13-12-15-10-7-6-8-11-15/h4,6-8,10-11H,1,5,9,12-13H2,2-3H3/b16-14+.
What are the key properties of (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one?
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one has a molecular weight of 242.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one is sourced from PubChem (CID 11368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).