sodium 4-pentylcyclohexane-1-carboxylate

C12H21NaO2 — CID 156501187

IUPACsodium 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C12H22O2.Na/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;/h10-11H,2-9H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyWJAUNOMNWZWCBT-UHFFFAOYSA-M
MW220.29 g/mol
LogP-0.87
Rot. Bonds5

About sodium 4-pentylcyclohexane-1-carboxylate

sodium 4-pentylcyclohexane-1-carboxylate (PubChem CID 156501187) has the molecular formula C12H21NaO2 and a molecular weight of 220.29 g/mol. Its IUPAC name is sodium 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-pentylcyclohexane-1-carboxylate
PubChem CID156501187
Molecular FormulaC12H21NaO2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Namesodium 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C12H22O2.Na/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;/h10-11H,2-9H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyWJAUNOMNWZWCBT-UHFFFAOYSA-M
XLogP-0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentylcyclohexane-1-carboxylate
CID 6993970
1-(4-pentylcyclohexyl)ethanone
CID 13278013
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
hexane;pentylcyclopropane
CID 159592467
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-cyclopropyltritriacontan-16-one
CID 175774225
azane;hexylcyclopropane
CID 135322230
trisodium;cyclopropanecarboxylate
CID 141381064
hydrogen sulfite;octylcyclobutane
CID 146190362

Frequently Asked Questions

What is the IUPAC name of sodium 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of sodium 4-pentylcyclohexane-1-carboxylate (CID 156501187) is sodium 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 4-pentylcyclohexane-1-carboxylate?
The InChIKey is WJAUNOMNWZWCBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O2.Na/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;/h10-11H,2-9H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-pentylcyclohexane-1-carboxylate?
sodium 4-pentylcyclohexane-1-carboxylate has a molecular weight of 220.29 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 156501187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).