3-hexadec-1-enyloxane-2,6-dione

C21H36O3 — CID 54115063

IUPAC3-hexadec-1-enyloxane-2,6-dione
SMILESCCCCCCCCCCCCCCC=CC1CCC(=O)OC1=O
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20(22)24-21(19)23/h15-16,19H,2-14,17-18H2,1H3
InChIKeyNJTVXSPYCQNVEW-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.11
Rot. Bonds14

About 3-hexadec-1-enyloxane-2,6-dione

3-hexadec-1-enyloxane-2,6-dione (PubChem CID 54115063) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 3-hexadec-1-enyloxane-2,6-dione.

Molecular Properties

Compound Name3-hexadec-1-enyloxane-2,6-dione
PubChem CID54115063
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name3-hexadec-1-enyloxane-2,6-dione
SMILESCCCCCCCCCCCCCCC=CC1CCC(=O)OC1=O
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20(22)24-21(19)23/h15-16,19H,2-14,17-18H2,1H3
InChIKeyNJTVXSPYCQNVEW-UHFFFAOYSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.11
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-icos-1-enyloxane-2,6-dione
CID 54346397
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
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
dec-2-ene;oxolane-2,5-dione
CID 175141022
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644

Frequently Asked Questions

What is the IUPAC name of 3-hexadec-1-enyloxane-2,6-dione?
The IUPAC name of 3-hexadec-1-enyloxane-2,6-dione (CID 54115063) is 3-hexadec-1-enyloxane-2,6-dione.
What is the SMILES notation for 3-hexadec-1-enyloxane-2,6-dione?
The canonical SMILES for 3-hexadec-1-enyloxane-2,6-dione is CCCCCCCCCCCCCCC=CC1CCC(=O)OC1=O.
What is the InChIKey of 3-hexadec-1-enyloxane-2,6-dione?
The InChIKey is NJTVXSPYCQNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20(22)24-21(19)23/h15-16,19H,2-14,17-18H2,1H3.
What are the key properties of 3-hexadec-1-enyloxane-2,6-dione?
3-hexadec-1-enyloxane-2,6-dione has a molecular weight of 336.52 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadec-1-enyloxane-2,6-dione is sourced from PubChem (CID 54115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).