(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid

C14H16O5 — CID 127258389

IUPAC(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid
SMILESCOc1cc(C)ccc1/C(C)=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C14H16O5/c1-8-4-5-10(12(6-8)19-3)9(2)11(14(17)18)7-13(15)16/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)/b11-9-
InChIKeyCOUBPNATYVMCMG-LUAWRHEFSA-N
MW264.28 g/mol
LogP2.34
Rot. Bonds5

About (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid

(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid (PubChem CID 127258389) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid.

Molecular Properties

Compound Name(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid
PubChem CID127258389
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid
SMILESCOc1cc(C)ccc1/C(C)=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C14H16O5/c1-8-4-5-10(12(6-8)19-3)9(2)11(14(17)18)7-13(15)16/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)/b11-9-
InChIKeyCOUBPNATYVMCMG-LUAWRHEFSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid
CID 95458929
(Z)-4-(dimethylamino)-3-(2-methoxy-4-methylphenyl)but-3-en-2-one
CID 129088973
N-[2-(dimethylamino)ethyl]-2-methoxy-N,4-dimethylbenzamide
CID 58484242
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
1-(2-methoxy-4-methylphenyl)-2-prop-2-enoxyethanone
CID 62029110
2-[2-(2-methoxy-4-methylanilino)-2-oxoethoxy]acetic acid
CID 61328811
2-[2-(dimethylamino)ethyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 63700393
2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid
CID 67265253
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
4-bromo-2-methoxy-N-(2-methoxy-4-methylphenyl)benzamide
CID 78987785
(2-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 106790144

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid?
The IUPAC name of (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid (CID 127258389) is (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid.
What is the SMILES notation for (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid?
The canonical SMILES for (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid is COc1cc(C)ccc1/C(C)=C(/CC(=O)O)C(=O)O.
What is the InChIKey of (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid?
The InChIKey is COUBPNATYVMCMG-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16O5/c1-8-4-5-10(12(6-8)19-3)9(2)11(14(17)18)7-13(15)16/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)/b11-9-.
What are the key properties of (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid?
(2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid has a molecular weight of 264.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(2-methoxy-4-methylphenyl)ethylidene]butanedioic acid is sourced from PubChem (CID 127258389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).