sodium (4S)-4-tert-butylcyclohexen-1-olate

C10H17NaO — CID 134890160

IUPACsodium (4S)-4-tert-butylcyclohexen-1-olate
SMILESCC(C)(C)[C@@H]1CC=C([O-])CC1.[Na+]
InChIInChI=1S/C10H18O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h6,8,11H,4-5,7H2,1-3H3;/q;+1/p-1/t8-;/m1./s1
InChIKeyMLERZSPNRYNOKS-DDWIOCJRSA-M
MW176.24 g/mol
LogP-0.92
Rot. Bonds

About sodium (4S)-4-tert-butylcyclohexen-1-olate

sodium (4S)-4-tert-butylcyclohexen-1-olate (PubChem CID 134890160) has the molecular formula C10H17NaO and a molecular weight of 176.24 g/mol. Its IUPAC name is sodium (4S)-4-tert-butylcyclohexen-1-olate.

Molecular Properties

Compound Namesodium (4S)-4-tert-butylcyclohexen-1-olate
PubChem CID134890160
Molecular FormulaC10H17NaO
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Namesodium (4S)-4-tert-butylcyclohexen-1-olate
SMILESCC(C)(C)[C@@H]1CC=C([O-])CC1.[Na+]
InChIInChI=1S/C10H18O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h6,8,11H,4-5,7H2,1-3H3;/q;+1/p-1/t8-;/m1./s1
InChIKeyMLERZSPNRYNOKS-DDWIOCJRSA-M
XLogP-0.92
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-tert-butylcyclohexen-1-olate?
The IUPAC name of sodium (4S)-4-tert-butylcyclohexen-1-olate (CID 134890160) is sodium (4S)-4-tert-butylcyclohexen-1-olate.
What is the SMILES notation for sodium (4S)-4-tert-butylcyclohexen-1-olate?
The canonical SMILES for sodium (4S)-4-tert-butylcyclohexen-1-olate is CC(C)(C)[C@@H]1CC=C([O-])CC1.[Na+].
What is the InChIKey of sodium (4S)-4-tert-butylcyclohexen-1-olate?
The InChIKey is MLERZSPNRYNOKS-DDWIOCJRSA-M. The full InChI is InChI=1S/C10H18O.Na/c1-10(2,3)8-4-6-9(11)7-5-8;/h6,8,11H,4-5,7H2,1-3H3;/q;+1/p-1/t8-;/m1./s1.
What are the key properties of sodium (4S)-4-tert-butylcyclohexen-1-olate?
sodium (4S)-4-tert-butylcyclohexen-1-olate has a molecular weight of 176.24 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-tert-butylcyclohexen-1-olate is sourced from PubChem (CID 134890160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).