sodium;3-dodec-1-enyloxolane-2,5-dione;hydride

C16H27NaO3 — CID 174902776

IUPACsodium;3-dodec-1-enyloxolane-2,5-dione;hydride
SMILESCCCCCCCCCCC=CC1CC(=O)OC1=O.[H-].[Na+]
InChIInChI=1S/C16H26O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;;/h11-12,14H,2-10,13H2,1H3;;/q;+1;-1
InChIKeyCMLPGLQMTKCHJC-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.28
Rot. Bonds10

About sodium;3-dodec-1-enyloxolane-2,5-dione;hydride

sodium;3-dodec-1-enyloxolane-2,5-dione;hydride (PubChem CID 174902776) has the molecular formula C16H27NaO3 and a molecular weight of 290.38 g/mol. Its IUPAC name is sodium;3-dodec-1-enyloxolane-2,5-dione;hydride.

Molecular Properties

Compound Namesodium;3-dodec-1-enyloxolane-2,5-dione;hydride
PubChem CID174902776
Molecular FormulaC16H27NaO3
Molecular Weight290.38 g/mol
Exact Mass290.19
IUPAC Namesodium;3-dodec-1-enyloxolane-2,5-dione;hydride
SMILESCCCCCCCCCCC=CC1CC(=O)OC1=O.[H-].[Na+]
InChIInChI=1S/C16H26O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;;/h11-12,14H,2-10,13H2,1H3;;/q;+1;-1
InChIKeyCMLPGLQMTKCHJC-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
3-icos-1-enyloxane-2,6-dione
CID 54346397
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064

Frequently Asked Questions

What is the IUPAC name of sodium;3-dodec-1-enyloxolane-2,5-dione;hydride?
The IUPAC name of sodium;3-dodec-1-enyloxolane-2,5-dione;hydride (CID 174902776) is sodium;3-dodec-1-enyloxolane-2,5-dione;hydride.
What is the SMILES notation for sodium;3-dodec-1-enyloxolane-2,5-dione;hydride?
The canonical SMILES for sodium;3-dodec-1-enyloxolane-2,5-dione;hydride is CCCCCCCCCCC=CC1CC(=O)OC1=O.[H-].[Na+].
What is the InChIKey of sodium;3-dodec-1-enyloxolane-2,5-dione;hydride?
The InChIKey is CMLPGLQMTKCHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18;;/h11-12,14H,2-10,13H2,1H3;;/q;+1;-1.
What are the key properties of sodium;3-dodec-1-enyloxolane-2,5-dione;hydride?
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride has a molecular weight of 290.38 g/mol, XLogP of 1.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-dodec-1-enyloxolane-2,5-dione;hydride is sourced from PubChem (CID 174902776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).