sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide

C9H15NaO2 — CID 70498993

IUPACsodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
SMILESCC1=CC(=O)CC(C)(C)C1.[Na+].[OH-]
InChIInChI=1S/C9H14O.Na.H2O/c1-7-4-8(10)6-9(2,3)5-7;;/h4H,5-6H2,1-3H3;;1H2/q;+1;/p-1
InChIKeyFKOIRVAKGGFQJO-UHFFFAOYSA-M
MW178.21 g/mol
LogP-0.85
Rot. Bonds

About sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide

sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide (PubChem CID 70498993) has the molecular formula C9H15NaO2 and a molecular weight of 178.21 g/mol. Its IUPAC name is sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide.

Molecular Properties

Compound Namesodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
PubChem CID70498993
Molecular FormulaC9H15NaO2
Molecular Weight178.21 g/mol
Exact Mass178.10
IUPAC Namesodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
SMILESCC1=CC(=O)CC(C)(C)C1.[Na+].[OH-]
InChIInChI=1S/C9H14O.Na.H2O/c1-7-4-8(10)6-9(2,3)5-7;;/h4H,5-6H2,1-3H3;;1H2/q;+1;/p-1
InChIKeyFKOIRVAKGGFQJO-UHFFFAOYSA-M
XLogP-0.85
TPSA47.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide?
The IUPAC name of sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide (CID 70498993) is sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide.
What is the SMILES notation for sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide?
The canonical SMILES for sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide is CC1=CC(=O)CC(C)(C)C1.[Na+].[OH-].
What is the InChIKey of sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide?
The InChIKey is FKOIRVAKGGFQJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O.Na.H2O/c1-7-4-8(10)6-9(2,3)5-7;;/h4H,5-6H2,1-3H3;;1H2/q;+1;/p-1.
What are the key properties of sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide?
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide has a molecular weight of 178.21 g/mol, XLogP of -0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide is sourced from PubChem (CID 70498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).