2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate

C6H10O3 — CID 45048929

IUPAC2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate
SMILESCC1=C(O)C(=O)CC1.O
InChIInChI=1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h8H,2-3H2,1H3;1H2
InChIKeyLOOZFCVNFRWBGZ-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.36
Rot. Bonds

About 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate

2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate (PubChem CID 45048929) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate.

Molecular Properties

Compound Name2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate
PubChem CID45048929
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate
SMILESCC1=C(O)C(=O)CC1.O
InChIInChI=1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h8H,2-3H2,1H3;1H2
InChIKeyLOOZFCVNFRWBGZ-UHFFFAOYSA-N
XLogP0.36
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate?
The IUPAC name of 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate (CID 45048929) is 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate.
What is the SMILES notation for 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate?
The canonical SMILES for 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate is CC1=C(O)C(=O)CC1.O.
What is the InChIKey of 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate?
The InChIKey is LOOZFCVNFRWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h8H,2-3H2,1H3;1H2.
What are the key properties of 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate?
2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate has a molecular weight of 130.14 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylcyclopent-2-en-1-one;hydrate is sourced from PubChem (CID 45048929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).