2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 57039313

IUPAC2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(CCC(C)O)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-10(13)6-9(11(7)14)4-3-8(2)12/h5-6,8,12H,3-4H2,1-2H3
InChIKeyKPFPNSGZADOIQF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.17
Rot. Bonds3

About 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione

2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 57039313) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID57039313
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=C(CCC(C)O)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-10(13)6-9(11(7)14)4-3-8(2)12/h5-6,8,12H,3-4H2,1-2H3
InChIKeyKPFPNSGZADOIQF-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione (CID 57039313) is 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=C(CCC(C)O)C1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KPFPNSGZADOIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-10(13)6-9(11(7)14)4-3-8(2)12/h5-6,8,12H,3-4H2,1-2H3.
What are the key properties of 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57039313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).