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

C9H10O4 — CID 137462849

IUPAC3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=CCC(O)=C(O)C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-2,4,10-11H,3,5H2,(H,12,13)
InChIKeyAJGNRJQNOYYURX-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.67
Rot. Bonds2

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

3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid (PubChem CID 137462849) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid
PubChem CID137462849
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=CCC(O)=C(O)C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-2,4,10-11H,3,5H2,(H,12,13)
InChIKeyAJGNRJQNOYYURX-UHFFFAOYSA-N
XLogP1.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid (CID 137462849) is 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid is O=C(O)C=CC1=CCC(O)=C(O)C1.
What is the InChIKey of 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is AJGNRJQNOYYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-2,4,10-11H,3,5H2,(H,12,13).
What are the key properties of 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxycyclohexa-1,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 137462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).