sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid

C20H37NaO3 — CID 173420719

IUPACsodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
SMILESCCCCCCCCCCCCC=CC1OC1CCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C20H36O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22;;/h13,15,18-19H,2-12,14,16-17H2,1H3,(H,21,22);;/q;+1;-1
InChIKeyAAJOFIBXCIXASX-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.99
Rot. Bonds16

About sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid

sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid (PubChem CID 173420719) has the molecular formula C20H37NaO3 and a molecular weight of 348.50 g/mol. Its IUPAC name is sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid.

Molecular Properties

Compound Namesodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
PubChem CID173420719
Molecular FormulaC20H37NaO3
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Namesodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
SMILESCCCCCCCCCCCCC=CC1OC1CCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C20H36O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22;;/h13,15,18-19H,2-12,14,16-17H2,1H3,(H,21,22);;/q;+1;-1
InChIKeyAAJOFIBXCIXASX-UHFFFAOYSA-N
XLogP2.99
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
sodium;hexadec-9-enoic acid;hydride
CID 172998914
sodium;hydride;(Z)-octadec-9-enoic acid
CID 172995005
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
CID 11954058
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid?
The IUPAC name of sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid (CID 173420719) is sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid.
What is the SMILES notation for sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid?
The canonical SMILES for sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid is CCCCCCCCCCCCC=CC1OC1CCCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid?
The InChIKey is AAJOFIBXCIXASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22;;/h13,15,18-19H,2-12,14,16-17H2,1H3,(H,21,22);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid?
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid has a molecular weight of 348.50 g/mol, XLogP of 2.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid is sourced from PubChem (CID 173420719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).