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

C13H14O6 — CID 54189240

IUPAC3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(C)=O
InChIInChI=1S/C13H14O6/c1-8(14)12(18)6-5-10(3-4-11(16)17)7-13(12,19)9(2)15/h3-7,18-19H,1-2H3,(H,16,17)
InChIKeyPHIGPDLWBYXTJM-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.24
Rot. Bonds4

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

3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 54189240) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID54189240
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(C)=O
InChIInChI=1S/C13H14O6/c1-8(14)12(18)6-5-10(3-4-11(16)17)7-13(12,19)9(2)15/h3-7,18-19H,1-2H3,(H,16,17)
InChIKeyPHIGPDLWBYXTJM-UHFFFAOYSA-N
XLogP-0.24
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 ≤ 5-0.24
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 54189240) is 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is CC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(C)=O.
What is the InChIKey of 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is PHIGPDLWBYXTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(14)12(18)6-5-10(3-4-11(16)17)7-13(12,19)9(2)15/h3-7,18-19H,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 54189240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).