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

C9H10O3 — CID 68626460

IUPAC3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(O)=CC1
InChIInChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7,10H,2H2,(H,11,12)
InChIKeyWFHXHIBUHFQKJH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.65
Rot. Bonds2

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

3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 68626460) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID68626460
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(O)=CC1
InChIInChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7,10H,2H2,(H,11,12)
InChIKeyWFHXHIBUHFQKJH-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 68626460) is 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is O=C(O)C=CC1C=CC(O)=CC1.
What is the InChIKey of 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is WFHXHIBUHFQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1,3-7,10H,2H2,(H,11,12).
What are the key properties of 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 68626460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).