2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 10535803

IUPAC2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)(O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O3/c1-4-11(3,14)8-6-9(12)7(2)5-10(8)13/h5-6,14H,4H2,1-3H3
InChIKeyUDPMMUPRQPZWRZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.17
Rot. Bonds2

About 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10535803) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10535803
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)(O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C11H14O3/c1-4-11(3,14)8-6-9(12)7(2)5-10(8)13/h5-6,14H,4H2,1-3H3
InChIKeyUDPMMUPRQPZWRZ-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 10535803) is 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is CCC(C)(O)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UDPMMUPRQPZWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-11(3,14)8-6-9(12)7(2)5-10(8)13/h5-6,14H,4H2,1-3H3.
What are the key properties of 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutan-2-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10535803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).