sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate

C11H17NaO2 — CID 155926158

IUPACsodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate
SMILESCC(C)[C@@H]1CC[C@@H](C)/C(=C/[O-])C1=O.[Na+]
InChIInChI=1S/C11H18O2.Na/c1-7(2)9-5-4-8(3)10(6-12)11(9)13;/h6-9,12H,4-5H2,1-3H3;/q;+1/p-1/b10-6-;/t8-,9+;/m1./s1
InChIKeyFHMVYFRTBROWLI-CAAIXUQSSA-M
MW204.24 g/mol
LogP-1.49
Rot. Bonds1

About sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate

sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate (PubChem CID 155926158) has the molecular formula C11H17NaO2 and a molecular weight of 204.24 g/mol. Its IUPAC name is sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate.

Molecular Properties

Compound Namesodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate
PubChem CID155926158
Molecular FormulaC11H17NaO2
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Namesodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate
SMILESCC(C)[C@@H]1CC[C@@H](C)/C(=C/[O-])C1=O.[Na+]
InChIInChI=1S/C11H18O2.Na/c1-7(2)9-5-4-8(3)10(6-12)11(9)13;/h6-9,12H,4-5H2,1-3H3;/q;+1/p-1/b10-6-;/t8-,9+;/m1./s1
InChIKeyFHMVYFRTBROWLI-CAAIXUQSSA-M
XLogP-1.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate?
The IUPAC name of sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate (CID 155926158) is sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate.
What is the SMILES notation for sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate?
The canonical SMILES for sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate is CC(C)[C@@H]1CC[C@@H](C)/C(=C/[O-])C1=O.[Na+].
What is the InChIKey of sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate?
The InChIKey is FHMVYFRTBROWLI-CAAIXUQSSA-M. The full InChI is InChI=1S/C11H18O2.Na/c1-7(2)9-5-4-8(3)10(6-12)11(9)13;/h6-9,12H,4-5H2,1-3H3;/q;+1/p-1/b10-6-;/t8-,9+;/m1./s1.
What are the key properties of sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate?
sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate has a molecular weight of 204.24 g/mol, XLogP of -1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methanolate is sourced from PubChem (CID 155926158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).