3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one

C8H12O2 — CID 13213985

IUPAC3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)O)CCC1=O
InChIInChI=1S/C8H12O2/c1-5-7(6(2)9)3-4-8(5)10/h6,9H,3-4H2,1-2H3
InChIKeySCIRRVSSZJVVHI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.05
Rot. Bonds1

About 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one

3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one (PubChem CID 13213985) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one
PubChem CID13213985
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C(C(C)O)CCC1=O
InChIInChI=1S/C8H12O2/c1-5-7(6(2)9)3-4-8(5)10/h6,9H,3-4H2,1-2H3
InChIKeySCIRRVSSZJVVHI-UHFFFAOYSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one (CID 13213985) is 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one is CC1=C(C(C)O)CCC1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one?
The InChIKey is SCIRRVSSZJVVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-7(6(2)9)3-4-8(5)10/h6,9H,3-4H2,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one?
3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 13213985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).