1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one

C25H38O3 — CID 22152437

IUPAC1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCCOc1ccc(C(=O)CC)o1
InChIInChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-25-21-20-24(28-25)23(26)4-2/h5-6,8-9,11-12,20-21H,3-4,7,10,13-19,22H2,1-2H3/b6-5+,9-8+,12-11+
InChIKeyCIKKIPNGRGQABU-XSHSMGBESA-N
MW386.58 g/mol
LogP7.84
Rot. Bonds17

About 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one

1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one (PubChem CID 22152437) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
PubChem CID22152437
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCCOc1ccc(C(=O)CC)o1
InChIInChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-25-21-20-24(28-25)23(26)4-2/h5-6,8-9,11-12,20-21H,3-4,7,10,13-19,22H2,1-2H3/b6-5+,9-8+,12-11+
InChIKeyCIKKIPNGRGQABU-XSHSMGBESA-N
XLogP7.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one with MolForge

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Related Compounds

1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
CID 54484583
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
5-undec-10-enoxyfuran-2-carboxylic acid
CID 21327076
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123930486
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287
(3Z,6Z,9Z,12Z,15Z)-21-ethoxyhenicosa-3,6,9,12,15-pentaene
CID 89100561
[(12Z,15Z,18Z)-henicosa-12,15,18-trienoxy]phosphane
CID 59565827
5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde
CID 90788991
[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 170530456
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one?
The IUPAC name of 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one (CID 22152437) is 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one is CC/C=C/C/C=C/C/C=C/CCCCCCCCOc1ccc(C(=O)CC)o1.
What is the InChIKey of 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one?
The InChIKey is CIKKIPNGRGQABU-XSHSMGBESA-N. The full InChI is InChI=1S/C25H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-25-21-20-24(28-25)23(26)4-2/h5-6,8-9,11-12,20-21H,3-4,7,10,13-19,22H2,1-2H3/b6-5+,9-8+,12-11+.
What are the key properties of 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one?
1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one has a molecular weight of 386.58 g/mol, XLogP of 7.84, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one is sourced from PubChem (CID 22152437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).