methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate

C14H14O3 — CID 135075187

IUPACmethyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C\C=O)c1cccc(C)c1
InChIInChI=1S/C14H14O3/c1-11-4-3-5-13(10-11)12(8-9-15)6-7-14(16)17-2/h3-10H,1-2H3/b7-6+,12-8+
InChIKeyWEDCQHULTNHJQW-ZYUHXDNHSA-N
MW230.26 g/mol
LogP2.31
Rot. Bonds4

About methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate

methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate (PubChem CID 135075187) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
PubChem CID135075187
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(=C\C=O)c1cccc(C)c1
InChIInChI=1S/C14H14O3/c1-11-4-3-5-13(10-11)12(8-9-15)6-7-14(16)17-2/h3-10H,1-2H3/b7-6+,12-8+
InChIKeyWEDCQHULTNHJQW-ZYUHXDNHSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730
ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene
CID 143291684
bis(3-methylphenyl)methanone
CID 17848
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate (CID 135075187) is methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate is COC(=O)/C=C/C(=C\C=O)c1cccc(C)c1.
What is the InChIKey of methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate?
The InChIKey is WEDCQHULTNHJQW-ZYUHXDNHSA-N. The full InChI is InChI=1S/C14H14O3/c1-11-4-3-5-13(10-11)12(8-9-15)6-7-14(16)17-2/h3-10H,1-2H3/b7-6+,12-8+.
What are the key properties of methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate?
methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate has a molecular weight of 230.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 135075187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).