sodium 3-hydroxy-5-methylcyclohex-2-en-1-one

C7H10NaO2+ — CID 54603180

IUPACsodium 3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(O)C1.[Na+]
InChIInChI=1S/C7H10O2.Na/c1-5-2-6(8)4-7(9)3-5;/h4-5,8H,2-3H2,1H3;/q;+1
InChIKeyRWRARKQSQJVKGK-UHFFFAOYSA-N
MW149.15 g/mol
LogP-1.57
Rot. Bonds

About sodium 3-hydroxy-5-methylcyclohex-2-en-1-one

sodium 3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 54603180) has the molecular formula C7H10NaO2+ and a molecular weight of 149.15 g/mol. Its IUPAC name is sodium 3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Namesodium 3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID54603180
Molecular FormulaC7H10NaO2+
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Namesodium 3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(O)C1.[Na+]
InChIInChI=1S/C7H10O2.Na/c1-5-2-6(8)4-7(9)3-5;/h4-5,8H,2-3H2,1H3;/q;+1
InChIKeyRWRARKQSQJVKGK-UHFFFAOYSA-N
XLogP-1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of sodium 3-hydroxy-5-methylcyclohex-2-en-1-one (CID 54603180) is sodium 3-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for sodium 3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for sodium 3-hydroxy-5-methylcyclohex-2-en-1-one is CC1CC(=O)C=C(O)C1.[Na+].
What is the InChIKey of sodium 3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is RWRARKQSQJVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.Na/c1-5-2-6(8)4-7(9)3-5;/h4-5,8H,2-3H2,1H3;/q;+1.
What are the key properties of sodium 3-hydroxy-5-methylcyclohex-2-en-1-one?
sodium 3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 149.15 g/mol, XLogP of -1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 54603180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).