14-(8-fluorooctoxymethyl)-14-methylheptacosane

C37H75FO — CID 139725313

IUPAC14-(8-fluorooctoxymethyl)-14-methylheptacosane
SMILESCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCC)COCCCCCCCCF
InChIInChI=1S/C37H75FO/c1-4-6-8-10-12-14-16-18-20-24-28-32-37(3,36-39-35-31-27-23-22-26-30-34-38)33-29-25-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3
InChIKeyTXOLKDDIXCWGBZ-UHFFFAOYSA-N
MW555.00 g/mol
LogP13.72
Rot. Bonds34

About 14-(8-fluorooctoxymethyl)-14-methylheptacosane

14-(8-fluorooctoxymethyl)-14-methylheptacosane (PubChem CID 139725313) has the molecular formula C37H75FO and a molecular weight of 555.00 g/mol. Its IUPAC name is 14-(8-fluorooctoxymethyl)-14-methylheptacosane.

Molecular Properties

Compound Name14-(8-fluorooctoxymethyl)-14-methylheptacosane
PubChem CID139725313
Molecular FormulaC37H75FO
Molecular Weight555.00 g/mol
Exact Mass554.58
IUPAC Name14-(8-fluorooctoxymethyl)-14-methylheptacosane
SMILESCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCC)COCCCCCCCCF
InChIInChI=1S/C37H75FO/c1-4-6-8-10-12-14-16-18-20-24-28-32-37(3,36-39-35-31-27-23-22-26-30-34-38)33-29-25-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3
InChIKeyTXOLKDDIXCWGBZ-UHFFFAOYSA-N
XLogP13.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(8-fluorooctoxymethyl)-14-methylheptacosane?
The IUPAC name of 14-(8-fluorooctoxymethyl)-14-methylheptacosane (CID 139725313) is 14-(8-fluorooctoxymethyl)-14-methylheptacosane.
What is the SMILES notation for 14-(8-fluorooctoxymethyl)-14-methylheptacosane?
The canonical SMILES for 14-(8-fluorooctoxymethyl)-14-methylheptacosane is CCCCCCCCCCCCCC(C)(CCCCCCCCCCCCC)COCCCCCCCCF.
What is the InChIKey of 14-(8-fluorooctoxymethyl)-14-methylheptacosane?
The InChIKey is TXOLKDDIXCWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75FO/c1-4-6-8-10-12-14-16-18-20-24-28-32-37(3,36-39-35-31-27-23-22-26-30-34-38)33-29-25-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3.
What are the key properties of 14-(8-fluorooctoxymethyl)-14-methylheptacosane?
14-(8-fluorooctoxymethyl)-14-methylheptacosane has a molecular weight of 555.00 g/mol, XLogP of 13.72, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(8-fluorooctoxymethyl)-14-methylheptacosane is sourced from PubChem (CID 139725313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).