3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C15H18O6 — CID 54172043

IUPAC3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCCC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(=O)CC
InChIInChI=1S/C15H18O6/c1-3-11(16)14(20)8-7-10(5-6-13(18)19)9-15(14,21)12(17)4-2/h5-9,20-21H,3-4H2,1-2H3,(H,18,19)
InChIKeyOVRUMYXBLAQXFY-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.54
Rot. Bonds6

About 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 54172043) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
PubChem CID54172043
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCCC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(=O)CC
InChIInChI=1S/C15H18O6/c1-3-11(16)14(20)8-7-10(5-6-13(18)19)9-15(14,21)12(17)4-2/h5-9,20-21H,3-4H2,1-2H3,(H,18,19)
InChIKeyOVRUMYXBLAQXFY-UHFFFAOYSA-N
XLogP0.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.54
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-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 54172043) is 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is CCC(=O)C1(O)C=CC(C=CC(=O)O)=CC1(O)C(=O)CC.
What is the InChIKey of 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The InChIKey is OVRUMYXBLAQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-11(16)14(20)8-7-10(5-6-13(18)19)9-15(14,21)12(17)4-2/h5-9,20-21H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 294.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-3,4-di(propanoyl)cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 54172043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).