4-(2-oxononadecylidene)oxetan-2-one

C22H38O3 — CID 54325659

IUPAC4-(2-oxononadecylidene)oxetan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C=C1CC(=O)O1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21-19-22(24)25-21/h18H,2-17,19H2,1H3
InChIKeySUSNMEJYFXLXAJ-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.65
Rot. Bonds17

About 4-(2-oxononadecylidene)oxetan-2-one

4-(2-oxononadecylidene)oxetan-2-one (PubChem CID 54325659) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 4-(2-oxononadecylidene)oxetan-2-one.

Molecular Properties

Compound Name4-(2-oxononadecylidene)oxetan-2-one
PubChem CID54325659
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name4-(2-oxononadecylidene)oxetan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C=C1CC(=O)O1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21-19-22(24)25-21/h18H,2-17,19H2,1H3
InChIKeySUSNMEJYFXLXAJ-UHFFFAOYSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexylidenetetradecan-2-one
CID 103457909
(1E)-1-(oxolan-2-ylidene)hexan-2-one
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(2E)-2-(2-oxoundecylidene)-5-propan-2-yl-1,3-oxazolidin-4-one
CID 134284799
N-[(3S)-2,6-dioxooxan-3-yl]tetradecanamide
CID 87395765
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-decanoyldecanamide
CID 87914075
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxononadecylidene)oxetan-2-one?
The IUPAC name of 4-(2-oxononadecylidene)oxetan-2-one (CID 54325659) is 4-(2-oxononadecylidene)oxetan-2-one.
What is the SMILES notation for 4-(2-oxononadecylidene)oxetan-2-one?
The canonical SMILES for 4-(2-oxononadecylidene)oxetan-2-one is CCCCCCCCCCCCCCCCCC(=O)C=C1CC(=O)O1.
What is the InChIKey of 4-(2-oxononadecylidene)oxetan-2-one?
The InChIKey is SUSNMEJYFXLXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21-19-22(24)25-21/h18H,2-17,19H2,1H3.
What are the key properties of 4-(2-oxononadecylidene)oxetan-2-one?
4-(2-oxononadecylidene)oxetan-2-one has a molecular weight of 350.54 g/mol, XLogP of 6.65, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxononadecylidene)oxetan-2-one is sourced from PubChem (CID 54325659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).