(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid

C15H16O4 — CID 14911167

IUPAC(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
SMILESCOC(=O)C(/C=C/c1ccccc1)=C(/C)CC(=O)O
InChIInChI=1S/C15H16O4/c1-11(10-14(16)17)13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)/b9-8+,13-11-
InChIKeyUMKJRPAECVEJFB-PBEXPTJQSA-N
MW260.29 g/mol
LogP2.66
Rot. Bonds5

About (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid

(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid (PubChem CID 14911167) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
PubChem CID14911167
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
SMILESCOC(=O)C(/C=C/c1ccccc1)=C(/C)CC(=O)O
InChIInChI=1S/C15H16O4/c1-11(10-14(16)17)13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)/b9-8+,13-11-
InChIKeyUMKJRPAECVEJFB-PBEXPTJQSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
methyl 2-imino-4-phenylbut-3-enoate
CID 91293785
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
1,1-diethylhydrazine;methyl 3-phenylprop-2-eneperoxoate
CID 174859614
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
CID 88501534

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid?
The IUPAC name of (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid (CID 14911167) is (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid.
What is the SMILES notation for (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid?
The canonical SMILES for (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid is COC(=O)C(/C=C/c1ccccc1)=C(/C)CC(=O)O.
What is the InChIKey of (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid?
The InChIKey is UMKJRPAECVEJFB-PBEXPTJQSA-N. The full InChI is InChI=1S/C15H16O4/c1-11(10-14(16)17)13(15(18)19-2)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)/b9-8+,13-11-.
What are the key properties of (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid?
(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid is sourced from PubChem (CID 14911167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).