sodium 4-tert-butylcyclohexan-1-olate

C10H19NaO — CID 23680198

IUPACsodium 4-tert-butylcyclohexan-1-olate
SMILESCC(C)(C)C1CCC([O-])CC1.[Na+]
InChIInChI=1S/C10H19O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h8-9H,4-7H2,1-3H3;/q-1;+1
InChIKeyNYXMRBFSWHGQPS-UHFFFAOYSA-N
MW178.25 g/mol
LogP-1.04
Rot. Bonds

About sodium 4-tert-butylcyclohexan-1-olate

sodium 4-tert-butylcyclohexan-1-olate (PubChem CID 23680198) has the molecular formula C10H19NaO and a molecular weight of 178.25 g/mol. Its IUPAC name is sodium 4-tert-butylcyclohexan-1-olate.

Molecular Properties

Compound Namesodium 4-tert-butylcyclohexan-1-olate
PubChem CID23680198
Molecular FormulaC10H19NaO
Molecular Weight178.25 g/mol
Exact Mass178.13
IUPAC Namesodium 4-tert-butylcyclohexan-1-olate
SMILESCC(C)(C)C1CCC([O-])CC1.[Na+]
InChIInChI=1S/C10H19O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h8-9H,4-7H2,1-3H3;/q-1;+1
InChIKeyNYXMRBFSWHGQPS-UHFFFAOYSA-N
XLogP-1.04
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4-tert-butylcyclohexan-1-olate?
The IUPAC name of sodium 4-tert-butylcyclohexan-1-olate (CID 23680198) is sodium 4-tert-butylcyclohexan-1-olate.
What is the SMILES notation for sodium 4-tert-butylcyclohexan-1-olate?
The canonical SMILES for sodium 4-tert-butylcyclohexan-1-olate is CC(C)(C)C1CCC([O-])CC1.[Na+].
What is the InChIKey of sodium 4-tert-butylcyclohexan-1-olate?
The InChIKey is NYXMRBFSWHGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h8-9H,4-7H2,1-3H3;/q-1;+1.
What are the key properties of sodium 4-tert-butylcyclohexan-1-olate?
sodium 4-tert-butylcyclohexan-1-olate has a molecular weight of 178.25 g/mol, XLogP of -1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-tert-butylcyclohexan-1-olate is sourced from PubChem (CID 23680198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).