1-(5-pentadec-9-enoxyfuran-2-yl)ethanone

C21H34O3 — CID 54484583

IUPAC1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
SMILESCCCCCC=CCCCCCCCCOc1ccc(C(C)=O)o1
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21-17-16-20(24-21)19(2)22/h7-8,16-17H,3-6,9-15,18H2,1-2H3
InChIKeyXRKHCFYPLWRJCF-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.73
Rot. Bonds15

About 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone

1-(5-pentadec-9-enoxyfuran-2-yl)ethanone (PubChem CID 54484583) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
PubChem CID54484583
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-(5-pentadec-9-enoxyfuran-2-yl)ethanone
SMILESCCCCCC=CCCCCCCCCOc1ccc(C(C)=O)o1
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21-17-16-20(24-21)19(2)22/h7-8,16-17H,3-6,9-15,18H2,1-2H3
InChIKeyXRKHCFYPLWRJCF-UHFFFAOYSA-N
XLogP6.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.73
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'}

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Related Compounds

1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
CID 22152437
1-(5-ethoxyfuran-2-yl)ethanone
CID 67092412
1-(diethylamino)ethyl 5-hexadecoxyfuran-2-carboxylate
CID 70610212
dichloromethane;propan-2-yl 5-tetradecoxyfuran-2-carboxylate;5-tetradecoxyfuran-2-carboxylic acid
CID 157100187
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086

Frequently Asked Questions

What is the IUPAC name of 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone?
The IUPAC name of 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone (CID 54484583) is 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone.
What is the SMILES notation for 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone?
The canonical SMILES for 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone is CCCCCC=CCCCCCCCCOc1ccc(C(C)=O)o1.
What is the InChIKey of 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone?
The InChIKey is XRKHCFYPLWRJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21-17-16-20(24-21)19(2)22/h7-8,16-17H,3-6,9-15,18H2,1-2H3.
What are the key properties of 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone?
1-(5-pentadec-9-enoxyfuran-2-yl)ethanone has a molecular weight of 334.50 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pentadec-9-enoxyfuran-2-yl)ethanone is sourced from PubChem (CID 54484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).