3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione

C20H32O4 — CID 67856983

IUPAC3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
SMILESCCCCCCC=CCCCCCCCC(O)=C1C(=O)COC1=O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h7-8,21H,2-6,9-16H2,1H3
InChIKeyJBBAIPGXWLLGNE-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.18
Rot. Bonds13

About 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione

3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione (PubChem CID 67856983) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
PubChem CID67856983
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
SMILESCCCCCCC=CCCCCCCCC(O)=C1C(=O)COC1=O
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h7-8,21H,2-6,9-16H2,1H3
InChIKeyJBBAIPGXWLLGNE-UHFFFAOYSA-N
XLogP5.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
CID 135921841
gadolinium;tris((Z)-hexadec-9-enoic acid)
CID 155704276
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione?
The IUPAC name of 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione (CID 67856983) is 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione.
What is the SMILES notation for 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione?
The canonical SMILES for 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione is CCCCCCC=CCCCCCCCC(O)=C1C(=O)COC1=O.
What is the InChIKey of 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione?
The InChIKey is JBBAIPGXWLLGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h7-8,21H,2-6,9-16H2,1H3.
What are the key properties of 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione?
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione has a molecular weight of 336.47 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione is sourced from PubChem (CID 67856983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).