sodium 2-tetradecyloxirane-2-carboxylate

C17H31NaO3 — CID 23672105

IUPACsodium 2-tetradecyloxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCC1(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C17H32O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-20-17)16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyPAKGDHCMLYSCMW-UHFFFAOYSA-M
MW306.42 g/mol
LogP0.60
Rot. Bonds14

About sodium 2-tetradecyloxirane-2-carboxylate

sodium 2-tetradecyloxirane-2-carboxylate (PubChem CID 23672105) has the molecular formula C17H31NaO3 and a molecular weight of 306.42 g/mol. Its IUPAC name is sodium 2-tetradecyloxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-tetradecyloxirane-2-carboxylate
PubChem CID23672105
Molecular FormulaC17H31NaO3
Molecular Weight306.42 g/mol
Exact Mass306.22
IUPAC Namesodium 2-tetradecyloxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCC1(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C17H32O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-20-17)16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyPAKGDHCMLYSCMW-UHFFFAOYSA-M
XLogP0.60
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-tetradecyloxirane-2-carboxylate?
The IUPAC name of sodium 2-tetradecyloxirane-2-carboxylate (CID 23672105) is sodium 2-tetradecyloxirane-2-carboxylate.
What is the SMILES notation for sodium 2-tetradecyloxirane-2-carboxylate?
The canonical SMILES for sodium 2-tetradecyloxirane-2-carboxylate is CCCCCCCCCCCCCCC1(C(=O)[O-])CO1.[Na+].
What is the InChIKey of sodium 2-tetradecyloxirane-2-carboxylate?
The InChIKey is PAKGDHCMLYSCMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-20-17)16(18)19;/h2-15H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-tetradecyloxirane-2-carboxylate?
sodium 2-tetradecyloxirane-2-carboxylate has a molecular weight of 306.42 g/mol, XLogP of 0.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-tetradecyloxirane-2-carboxylate is sourced from PubChem (CID 23672105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).