heptadecyl 3-fluorobenzoate

C24H39FO2 — CID 588123

IUPACheptadecyl 3-fluorobenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C24H39FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-24(26)22-18-17-19-23(25)21-22/h17-19,21H,2-16,20H2,1H3
InChIKeyNUYKTOKUQORHFM-UHFFFAOYSA-N
MW378.57 g/mol
LogP7.85
Rot. Bonds17

About heptadecyl 3-fluorobenzoate

heptadecyl 3-fluorobenzoate (PubChem CID 588123) has the molecular formula C24H39FO2 and a molecular weight of 378.57 g/mol. Its IUPAC name is heptadecyl 3-fluorobenzoate.

Molecular Properties

Compound Nameheptadecyl 3-fluorobenzoate
PubChem CID588123
Molecular FormulaC24H39FO2
Molecular Weight378.57 g/mol
Exact Mass378.29
IUPAC Nameheptadecyl 3-fluorobenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(F)c1
InChIInChI=1S/C24H39FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-24(26)22-18-17-19-23(25)21-22/h17-19,21H,2-16,20H2,1H3
InChIKeyNUYKTOKUQORHFM-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.57
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
6-chlorohexyl 3-fluorobenzoate
CID 91711869
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
octyl 3-chlorobenzoate
CID 527808
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
dec-9-enyl 3-fluorobenzoate
CID 162393471

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-fluorobenzoate?
The IUPAC name of heptadecyl 3-fluorobenzoate (CID 588123) is heptadecyl 3-fluorobenzoate.
What is the SMILES notation for heptadecyl 3-fluorobenzoate?
The canonical SMILES for heptadecyl 3-fluorobenzoate is CCCCCCCCCCCCCCCCCOC(=O)c1cccc(F)c1.
What is the InChIKey of heptadecyl 3-fluorobenzoate?
The InChIKey is NUYKTOKUQORHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-24(26)22-18-17-19-23(25)21-22/h17-19,21H,2-16,20H2,1H3.
What are the key properties of heptadecyl 3-fluorobenzoate?
heptadecyl 3-fluorobenzoate has a molecular weight of 378.57 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-fluorobenzoate is sourced from PubChem (CID 588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).