2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone

C9H10O3 — CID 154487619

IUPAC2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
SMILESC=C1C=CC=CC1C(=O)C(O)O
InChIInChI=1S/C9H10O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,7,9,11-12H,1H2
InChIKeyIBLDNXYLIGBHKZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.16
Rot. Bonds2

About 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone

2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 154487619) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
PubChem CID154487619
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
SMILESC=C1C=CC=CC1C(=O)C(O)O
InChIInChI=1S/C9H10O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,7,9,11-12H,1H2
InChIKeyIBLDNXYLIGBHKZ-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone (CID 154487619) is 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone is C=C1C=CC=CC1C(=O)C(O)O.
What is the InChIKey of 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is IBLDNXYLIGBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,7,9,11-12H,1H2.
What are the key properties of 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone?
2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 166.18 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 154487619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).