(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid

C13H14O6 — CID 146681505

IUPAC(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)C1=C(O)C(O)(C(C)=O)CC(/C=C/C(=O)O)=C1
InChIInChI=1S/C13H14O6/c1-7(14)10-5-9(3-4-11(16)17)6-13(19,8(2)15)12(10)18/h3-5,18-19H,6H2,1-2H3,(H,16,17)/b4-3+
InChIKeyFQDBSYIEGJAWEL-ONEGZZNKSA-N
MW266.25 g/mol
LogP0.68
Rot. Bonds4

About (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid

(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (PubChem CID 146681505) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
PubChem CID146681505
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)C1=C(O)C(O)(C(C)=O)CC(/C=C/C(=O)O)=C1
InChIInChI=1S/C13H14O6/c1-7(14)10-5-9(3-4-11(16)17)6-13(19,8(2)15)12(10)18/h3-5,18-19H,6H2,1-2H3,(H,16,17)/b4-3+
InChIKeyFQDBSYIEGJAWEL-ONEGZZNKSA-N
XLogP0.68
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acrimine B
CID 11356526
Pestalic acid C
CID 139590831
3-(3,4-Diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 54189240
2-Hydroxy-5-isobutylhexa-2,4-dienedioic acid
CID 76214091
(2e,4z)-2,8-Dihydroxy-8-methyl-6-oxonona-2,4-dienoic acid
CID 129851146
(R,Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700122
(Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700126
(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 162397850
4-Hydroxy-3,4-dihydroxyisophthalic acid
CID 171665684
1-Hydroxyphenyllactic acid
CID 177256113
(5R)-5-hydroxy-2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
CID 101747817
3-[3,4-Dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
CID 54172043

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (CID 146681505) is (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is CC(=O)C1=C(O)C(O)(C(C)=O)CC(/C=C/C(=O)O)=C1.
What is the InChIKey of (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The InChIKey is FQDBSYIEGJAWEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14O6/c1-7(14)10-5-9(3-4-11(16)17)6-13(19,8(2)15)12(10)18/h3-5,18-19H,6H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
(E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-diacetyl-4,5-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 146681505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).