(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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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).