(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate

C12H12O7 — CID 174448050

IUPAC(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8O3.C4H4O4/c1-11-8(10)6-2-4-7(9)5-3-6;5-3(6)1-2-4(7)8/h2-5,9H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGJDRJVOYRNWKDE-BTJKTKAUSA-N
MW268.22 g/mol
LogP0.89
Rot. Bonds3

About (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate

(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate (PubChem CID 174448050) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
PubChem CID174448050
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H8O3.C4H4O4/c1-11-8(10)6-2-4-7(9)5-3-6;5-3(6)1-2-4(7)8/h2-5,9H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGJDRJVOYRNWKDE-BTJKTKAUSA-N
XLogP0.89
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
CID 159177716
CID 159177716
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
methyl 4-hydroxybenzoate;3-methylphenol
CID 174792609
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate
CID 70292955
trideuteriomethyl 4-hydroxybenzoate
CID 57369290

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate?
The IUPAC name of (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate (CID 174448050) is (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate is COC(=O)c1ccc(O)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate?
The InChIKey is GJDRJVOYRNWKDE-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H8O3.C4H4O4/c1-11-8(10)6-2-4-7(9)5-3-6;5-3(6)1-2-4(7)8/h2-5,9H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate?
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate has a molecular weight of 268.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate is sourced from PubChem (CID 174448050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).