(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one

C13H14O2 — CID 101120530

IUPAC(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
SMILESCO/C(=C\C=C\c1ccccc1)C(C)=O
InChIInChI=1S/C13H14O2/c1-11(14)13(15-2)10-6-9-12-7-4-3-5-8-12/h3-10H,1-2H3/b9-6+,13-10-
InChIKeyMHLOQYVNJYGSKN-AWTKBBGNSA-N
MW202.25 g/mol
LogP2.82
Rot. Bonds4

About (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one

(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one (PubChem CID 101120530) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
PubChem CID101120530
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
SMILESCO/C(=C\C=C\c1ccccc1)C(C)=O
InChIInChI=1S/C13H14O2/c1-11(14)13(15-2)10-6-9-12-7-4-3-5-8-12/h3-10H,1-2H3/b9-6+,13-10-
InChIKeyMHLOQYVNJYGSKN-AWTKBBGNSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
CID 139785088
4-methylpenta-1,3-dienylbenzene
CID 3614395
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate
CID 166438675
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl (2E,4E,6E,8E)-9-phenyl-6-trimethylsilylnona-2,4,6,8-tetraenoate
CID 177492628
acetic acid;stilbene
CID 172803728
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one (CID 101120530) is (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one is CO/C(=C\C=C\c1ccccc1)C(C)=O.
What is the InChIKey of (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one?
The InChIKey is MHLOQYVNJYGSKN-AWTKBBGNSA-N. The full InChI is InChI=1S/C13H14O2/c1-11(14)13(15-2)10-6-9-12-7-4-3-5-8-12/h3-10H,1-2H3/b9-6+,13-10-.
What are the key properties of (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one?
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one is sourced from PubChem (CID 101120530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).