dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate

C14H14O4 — CID 132558709

IUPACdimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
SMILESCOC(=O)/C=C/C(=C\C(=O)OC)c1ccccc1
InChIInChI=1S/C14H14O4/c1-17-13(15)9-8-12(10-14(16)18-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,12-10+
InChIKeyAGILDXBFCYIESY-CDKJVOIVSA-N
MW246.26 g/mol
LogP1.97
Rot. Bonds4

About dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate

dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate (PubChem CID 132558709) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
PubChem CID132558709
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
SMILESCOC(=O)/C=C/C(=C\C(=O)OC)c1ccccc1
InChIInChI=1S/C14H14O4/c1-17-13(15)9-8-12(10-14(16)18-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,12-10+
InChIKeyAGILDXBFCYIESY-CDKJVOIVSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
methyl (Z)-3-phenyl-3-trimethylstannylprop-2-enoate
CID 10663790
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
methyl (E)-4,4-dichloro-3-phenylbut-2-enoate
CID 121219418
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
CID 135075187

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate (CID 132558709) is dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate is COC(=O)/C=C/C(=C\C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate?
The InChIKey is AGILDXBFCYIESY-CDKJVOIVSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)9-8-12(10-14(16)18-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,12-10+.
What are the key properties of dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate?
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate has a molecular weight of 246.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate is sourced from PubChem (CID 132558709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).