(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one

C18H22O — CID 102526204

IUPAC(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one
SMILESC=C/C=C(\C(=O)CCCC)C(C=C)c1ccccc1
InChIInChI=1S/C18H22O/c1-4-7-14-18(19)17(11-5-2)16(6-3)15-12-9-8-10-13-15/h5-6,8-13,16H,2-4,7,14H2,1H3/b17-11-
InChIKeyHNHJIXACVWAKRD-BOPFTXTBSA-N
MW254.37 g/mol
LogP4.83
Rot. Bonds8

About (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one

(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one (PubChem CID 102526204) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one.

Molecular Properties

Compound Name(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one
PubChem CID102526204
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one
SMILESC=C/C=C(\C(=O)CCCC)C(C=C)c1ccccc1
InChIInChI=1S/C18H22O/c1-4-7-14-18(19)17(11-5-2)16(6-3)15-12-9-8-10-13-15/h5-6,8-13,16H,2-4,7,14H2,1H3/b17-11-
InChIKeyHNHJIXACVWAKRD-BOPFTXTBSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.83
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
CID 102526207
1,1-diphenylheptane-2,3-dione
CID 91366736
4-phenyl-1-trimethylsilylhex-5-en-3-one
CID 101401764
(6Z)-6-benzylidene-7-hydroxydecan-5-one
CID 11219174
(2E)-2-benzylidenehexanoic acid
CID 5354388
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
4-methyldeca-1,3-diene-5,6-dione
CID 91542412
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
(2Z)-2-benzylidenehexanoate
CID 21157937
4-ethenyl-3-phenyldodecan-2-one
CID 102429181
N-(2-amino-2-phenylethyl)pentanamide
CID 63120587

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one?
The IUPAC name of (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one (CID 102526204) is (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one.
What is the SMILES notation for (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one?
The canonical SMILES for (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one is C=C/C=C(\C(=O)CCCC)C(C=C)c1ccccc1.
What is the InChIKey of (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one?
The InChIKey is HNHJIXACVWAKRD-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H22O/c1-4-7-14-18(19)17(11-5-2)16(6-3)15-12-9-8-10-13-15/h5-6,8-13,16H,2-4,7,14H2,1H3/b17-11-.
What are the key properties of (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one?
(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one has a molecular weight of 254.37 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one is sourced from PubChem (CID 102526204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).