1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione

C10H12O3 — CID 70588986

IUPAC1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1(O)C=CC=CC1
InChIInChI=1S/C10H12O3/c1-8(11)7-9(12)10(13)5-3-2-4-6-10/h2-5,13H,6-7H2,1H3
InChIKeyGHUGAMRXVWOMNR-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.78
Rot. Bonds3

About 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione

1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione (PubChem CID 70588986) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione
PubChem CID70588986
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1(O)C=CC=CC1
InChIInChI=1S/C10H12O3/c1-8(11)7-9(12)10(13)5-3-2-4-6-10/h2-5,13H,6-7H2,1H3
InChIKeyGHUGAMRXVWOMNR-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione?
The IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione (CID 70588986) is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione is CC(=O)CC(=O)C1(O)C=CC=CC1.
What is the InChIKey of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione?
The InChIKey is GHUGAMRXVWOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-8(11)7-9(12)10(13)5-3-2-4-6-10/h2-5,13H,6-7H2,1H3.
What are the key properties of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione?
1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)butane-1,3-dione is sourced from PubChem (CID 70588986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).