sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate

C10H17NaO — CID 23668706

IUPACsodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate
SMILESCC1=CCC(C(C)(C)[O-])CC1.[Na+]
InChIInChI=1S/C10H17O.Na/c1-8-4-6-9(7-5-8)10(2,3)11;/h4,9H,5-7H2,1-3H3;/q-1;+1
InChIKeyHYRQFPFINJXYCB-UHFFFAOYSA-N
MW176.24 g/mol
LogP-1.12
Rot. Bonds1

About sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate

sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate (PubChem CID 23668706) has the molecular formula C10H17NaO and a molecular weight of 176.24 g/mol. Its IUPAC name is sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate.

Molecular Properties

Compound Namesodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate
PubChem CID23668706
Molecular FormulaC10H17NaO
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Namesodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate
SMILESCC1=CCC(C(C)(C)[O-])CC1.[Na+]
InChIInChI=1S/C10H17O.Na/c1-8-4-6-9(7-5-8)10(2,3)11;/h4,9H,5-7H2,1-3H3;/q-1;+1
InChIKeyHYRQFPFINJXYCB-UHFFFAOYSA-N
XLogP-1.12
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate?
The IUPAC name of sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate (CID 23668706) is sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate.
What is the SMILES notation for sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate?
The canonical SMILES for sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate is CC1=CCC(C(C)(C)[O-])CC1.[Na+].
What is the InChIKey of sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate?
The InChIKey is HYRQFPFINJXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O.Na/c1-8-4-6-9(7-5-8)10(2,3)11;/h4,9H,5-7H2,1-3H3;/q-1;+1.
What are the key properties of sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate?
sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate has a molecular weight of 176.24 g/mol, XLogP of -1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate is sourced from PubChem (CID 23668706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).