4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one

C9H10O2 — CID 14813454

IUPAC4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C(C)=C1C
InChIInChI=1S/C9H10O2/c1-4-5-9(11)7(3)6(2)8(9)10/h11H,1-3H3
InChIKeyOTVNZANYRJNCJP-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.66
Rot. Bonds

About 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one

4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 14813454) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID14813454
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C(C)=C1C
InChIInChI=1S/C9H10O2/c1-4-5-9(11)7(3)6(2)8(9)10/h11H,1-3H3
InChIKeyOTVNZANYRJNCJP-UHFFFAOYSA-N
XLogP0.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one (CID 14813454) is 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one is CC#CC1(O)C(=O)C(C)=C1C.
What is the InChIKey of 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is OTVNZANYRJNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-4-5-9(11)7(3)6(2)8(9)10/h11H,1-3H3.
What are the key properties of 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one?
4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethyl-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 14813454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).