1-fluorohexadec-11-enyl acetate

C18H33FO2 — CID 173348384

IUPAC1-fluorohexadec-11-enyl acetate
SMILESCCCCC=CCCCCCCCCCC(F)OC(C)=O
InChIInChI=1S/C18H33FO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)21-17(2)20/h6-7,18H,3-5,8-16H2,1-2H3
InChIKeyCBKMGAYCOPPVRZ-UHFFFAOYSA-N
MW300.46 g/mol
LogP6.10
Rot. Bonds14

About 1-fluorohexadec-11-enyl acetate

1-fluorohexadec-11-enyl acetate (PubChem CID 173348384) has the molecular formula C18H33FO2 and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-fluorohexadec-11-enyl acetate.

Molecular Properties

Compound Name1-fluorohexadec-11-enyl acetate
PubChem CID173348384
Molecular FormulaC18H33FO2
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name1-fluorohexadec-11-enyl acetate
SMILESCCCCC=CCCCCCCCCCC(F)OC(C)=O
InChIInChI=1S/C18H33FO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)21-17(2)20/h6-7,18H,3-5,8-16H2,1-2H3
InChIKeyCBKMGAYCOPPVRZ-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
1-acetyloxydec-5-enyl acetate
CID 86759751
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
18-oxononadec-11-en-7-yl acetate
CID 76539164
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
[(2R)-tridec-10-en-2-yl] acetate
CID 173369884
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399

Frequently Asked Questions

What is the IUPAC name of 1-fluorohexadec-11-enyl acetate?
The IUPAC name of 1-fluorohexadec-11-enyl acetate (CID 173348384) is 1-fluorohexadec-11-enyl acetate.
What is the SMILES notation for 1-fluorohexadec-11-enyl acetate?
The canonical SMILES for 1-fluorohexadec-11-enyl acetate is CCCCC=CCCCCCCCCCC(F)OC(C)=O.
What is the InChIKey of 1-fluorohexadec-11-enyl acetate?
The InChIKey is CBKMGAYCOPPVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)21-17(2)20/h6-7,18H,3-5,8-16H2,1-2H3.
What are the key properties of 1-fluorohexadec-11-enyl acetate?
1-fluorohexadec-11-enyl acetate has a molecular weight of 300.46 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorohexadec-11-enyl acetate is sourced from PubChem (CID 173348384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).