3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

C9H10O3 — CID 67692572

IUPAC3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C=CC(O)=CC1=O
InChIInChI=1S/C9H10O3/c1-2-4-9(12)5-3-7(10)6-8(9)11/h2-3,5-6,10,12H,1,4H2
InChIKeyDTYBLWPMSZISAR-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.87
Rot. Bonds2

About 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 67692572) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID67692572
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(O)C=CC(O)=CC1=O
InChIInChI=1S/C9H10O3/c1-2-4-9(12)5-3-7(10)6-8(9)11/h2-3,5-6,10,12H,1,4H2
InChIKeyDTYBLWPMSZISAR-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 67692572) is 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(O)C=CC(O)=CC1=O.
What is the InChIKey of 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is DTYBLWPMSZISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-4-9(12)5-3-7(10)6-8(9)11/h2-3,5-6,10,12H,1,4H2.
What are the key properties of 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67692572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).