(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one

C48H88O2 — CID 177414452

IUPAC(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC/C=C/CCCC
InChIInChI=1S/C48H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46(48(49)50-47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,45-46H,3-8,13-44H2,1-2H3/b11-9+,12-10+,47-45+
InChIKeySPKBRYSVKXXKMX-KQZANVAMSA-N
MW697.23 g/mol
LogP17.02
Rot. Bonds40

About (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one

(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one (PubChem CID 177414452) has the molecular formula C48H88O2 and a molecular weight of 697.23 g/mol. Its IUPAC name is (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one.

Molecular Properties

Compound Name(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
PubChem CID177414452
Molecular FormulaC48H88O2
Molecular Weight697.23 g/mol
Exact Mass696.68
IUPAC Name(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
SMILESCCCC/C=C/CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC/C=C/CCCC
InChIInChI=1S/C48H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46(48(49)50-47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,45-46H,3-8,13-44H2,1-2H3/b11-9+,12-10+,47-45+
InChIKeySPKBRYSVKXXKMX-KQZANVAMSA-N
XLogP17.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.23
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-nonyloxetane-2,4-dione
CID 87532887
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one?
The IUPAC name of (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one (CID 177414452) is (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one.
What is the SMILES notation for (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one?
The canonical SMILES for (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one is CCCC/C=C/CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC/C=C/CCCC.
What is the InChIKey of (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one?
The InChIKey is SPKBRYSVKXXKMX-KQZANVAMSA-N. The full InChI is InChI=1S/C48H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46(48(49)50-47)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,45-46H,3-8,13-44H2,1-2H3/b11-9+,12-10+,47-45+.
What are the key properties of (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one?
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one has a molecular weight of 697.23 g/mol, XLogP of 17.02, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one is sourced from PubChem (CID 177414452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).