(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C14H10O8 — CID 5496125

IUPAC(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/b9-5-,10-6-
InChIKeyCHOSQOFQIWKJAT-OZDSWYPASA-N
MW306.23 g/mol
LogP0.79
Rot. Bonds6

About (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 5496125) has the molecular formula C14H10O8 and a molecular weight of 306.23 g/mol. Its IUPAC name is (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID5496125
Molecular FormulaC14H10O8
Molecular Weight306.23 g/mol
Exact Mass306.04
IUPAC Name(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIInChI=1S/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/b9-5-,10-6-
InChIKeyCHOSQOFQIWKJAT-OZDSWYPASA-N
XLogP0.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Related Compounds

4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
CID 74709093
(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 57329018
(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 71716578
4-(2,6-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 703224
(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 59314569
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154067926
(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 57328940
(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
(Z)-4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496482

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 5496125) is (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1.
What is the InChIKey of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is CHOSQOFQIWKJAT-OZDSWYPASA-N. The full InChI is InChI=1S/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/b9-5-,10-6-.
What are the key properties of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 306.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 5496125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).