dec-9-enyl 3-fluorobenzoate

C17H23FO2 — CID 162393471

IUPACdec-9-enyl 3-fluorobenzoate
SMILESC=CCCCCCCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C17H23FO2/c1-2-3-4-5-6-7-8-9-13-20-17(19)15-11-10-12-16(18)14-15/h2,10-12,14H,1,3-9,13H2
InChIKeyNBSXBGYPIQJPET-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.90
Rot. Bonds10

About dec-9-enyl 3-fluorobenzoate

dec-9-enyl 3-fluorobenzoate (PubChem CID 162393471) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is dec-9-enyl 3-fluorobenzoate.

Molecular Properties

Compound Namedec-9-enyl 3-fluorobenzoate
PubChem CID162393471
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Namedec-9-enyl 3-fluorobenzoate
SMILESC=CCCCCCCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C17H23FO2/c1-2-3-4-5-6-7-8-9-13-20-17(19)15-11-10-12-16(18)14-15/h2,10-12,14H,1,3-9,13H2
InChIKeyNBSXBGYPIQJPET-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.90
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

heptadecyl 3-fluorobenzoate
CID 588123
6-chlorohexyl 3-fluorobenzoate
CID 91711869
pent-4-ynyl 3-fluorobenzoate
CID 87443058
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
CID 129018683
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
heptadecyl 3-methylbenzoate
CID 530478
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775

Frequently Asked Questions

What is the IUPAC name of dec-9-enyl 3-fluorobenzoate?
The IUPAC name of dec-9-enyl 3-fluorobenzoate (CID 162393471) is dec-9-enyl 3-fluorobenzoate.
What is the SMILES notation for dec-9-enyl 3-fluorobenzoate?
The canonical SMILES for dec-9-enyl 3-fluorobenzoate is C=CCCCCCCCCOC(=O)c1cccc(F)c1.
What is the InChIKey of dec-9-enyl 3-fluorobenzoate?
The InChIKey is NBSXBGYPIQJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-2-3-4-5-6-7-8-9-13-20-17(19)15-11-10-12-16(18)14-15/h2,10-12,14H,1,3-9,13H2.
What are the key properties of dec-9-enyl 3-fluorobenzoate?
dec-9-enyl 3-fluorobenzoate has a molecular weight of 278.37 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl 3-fluorobenzoate is sourced from PubChem (CID 162393471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).