ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one

C22H36O — CID 142259373

IUPACethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one
SMILESC=C.C=C(/C=C\C)C(=O)/C=C/c1ccccc1.CC.CC.CC
InChIInChI=1S/C14H14O.3C2H6.C2H4/c1-3-7-12(2)14(15)11-10-13-8-5-4-6-9-13;4*1-2/h3-11H,2H2,1H3;3*1-2H3;1-2H2/b7-3-,11-10+;;;;
InChIKeyXMJHKWDINBSECN-ZNDGVTCBSA-N
MW316.53 g/mol
LogP7.28
Rot. Bonds4

About ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one

ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one (PubChem CID 142259373) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one.

Molecular Properties

Compound Nameethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one
PubChem CID142259373
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Nameethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one
SMILESC=C.C=C(/C=C\C)C(=O)/C=C/c1ccccc1.CC.CC.CC
InChIInChI=1S/C14H14O.3C2H6.C2H4/c1-3-7-12(2)14(15)11-10-13-8-5-4-6-9-13;4*1-2/h3-11H,2H2,1H3;3*1-2H3;1-2H2/b7-3-,11-10+;;;;
InChIKeyXMJHKWDINBSECN-ZNDGVTCBSA-N
XLogP7.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 57.28
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

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(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
CID 11355910
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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one?
The IUPAC name of ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one (CID 142259373) is ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one.
What is the SMILES notation for ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one?
The canonical SMILES for ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one is C=C.C=C(/C=C\C)C(=O)/C=C/c1ccccc1.CC.CC.CC.
What is the InChIKey of ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one?
The InChIKey is XMJHKWDINBSECN-ZNDGVTCBSA-N. The full InChI is InChI=1S/C14H14O.3C2H6.C2H4/c1-3-7-12(2)14(15)11-10-13-8-5-4-6-9-13;4*1-2/h3-11H,2H2,1H3;3*1-2H3;1-2H2/b7-3-,11-10+;;;;.
What are the key properties of ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one?
ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one has a molecular weight of 316.53 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one is sourced from PubChem (CID 142259373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).