sodium 4-phenylcyclohexane-1-carboxylate

C13H15NaO2 — CID 23689505

IUPACsodium 4-phenylcyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccccc2)CC1.[Na+]
InChIInChI=1S/C13H16O2.Na/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2,(H,14,15);/q;+1/p-1
InChIKeyKDGFSUSPVCYLFX-UHFFFAOYSA-M
MW226.25 g/mol
LogP-1.29
Rot. Bonds2

About sodium 4-phenylcyclohexane-1-carboxylate

sodium 4-phenylcyclohexane-1-carboxylate (PubChem CID 23689505) has the molecular formula C13H15NaO2 and a molecular weight of 226.25 g/mol. Its IUPAC name is sodium 4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-phenylcyclohexane-1-carboxylate
PubChem CID23689505
Molecular FormulaC13H15NaO2
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namesodium 4-phenylcyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(c2ccccc2)CC1.[Na+]
InChIInChI=1S/C13H16O2.Na/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2,(H,14,15);/q;+1/p-1
InChIKeyKDGFSUSPVCYLFX-UHFFFAOYSA-M
XLogP-1.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 4-phenylcyclohexane-1-carboxylate?
The IUPAC name of sodium 4-phenylcyclohexane-1-carboxylate (CID 23689505) is sodium 4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-phenylcyclohexane-1-carboxylate is O=C([O-])C1CCC(c2ccccc2)CC1.[Na+].
What is the InChIKey of sodium 4-phenylcyclohexane-1-carboxylate?
The InChIKey is KDGFSUSPVCYLFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O2.Na/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-phenylcyclohexane-1-carboxylate?
sodium 4-phenylcyclohexane-1-carboxylate has a molecular weight of 226.25 g/mol, XLogP of -1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 23689505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).