14-ethyl-14-(8-fluorooctoxymethyl)heptacosane

C38H77FO — CID 139725362

IUPAC14-ethyl-14-(8-fluorooctoxymethyl)heptacosane
SMILESCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCC)COCCCCCCCCF
InChIInChI=1S/C38H77FO/c1-4-7-9-11-13-15-17-19-21-25-29-33-38(6-3,37-40-36-32-28-24-23-27-31-35-39)34-30-26-22-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3
InChIKeyNUJVYVFKKGENFT-UHFFFAOYSA-N
MW569.03 g/mol
LogP14.11
Rot. Bonds35

About 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane

14-ethyl-14-(8-fluorooctoxymethyl)heptacosane (PubChem CID 139725362) has the molecular formula C38H77FO and a molecular weight of 569.03 g/mol. Its IUPAC name is 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane.

Molecular Properties

Compound Name14-ethyl-14-(8-fluorooctoxymethyl)heptacosane
PubChem CID139725362
Molecular FormulaC38H77FO
Molecular Weight569.03 g/mol
Exact Mass568.60
IUPAC Name14-ethyl-14-(8-fluorooctoxymethyl)heptacosane
SMILESCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCC)COCCCCCCCCF
InChIInChI=1S/C38H77FO/c1-4-7-9-11-13-15-17-19-21-25-29-33-38(6-3,37-40-36-32-28-24-23-27-31-35-39)34-30-26-22-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3
InChIKeyNUJVYVFKKGENFT-UHFFFAOYSA-N
XLogP14.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 514.11
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-ethyl-14-(8-fluorooctoxymethyl)heptacosane?
The IUPAC name of 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane (CID 139725362) is 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane.
What is the SMILES notation for 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane?
The canonical SMILES for 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane is CCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCC)COCCCCCCCCF.
What is the InChIKey of 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane?
The InChIKey is NUJVYVFKKGENFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77FO/c1-4-7-9-11-13-15-17-19-21-25-29-33-38(6-3,37-40-36-32-28-24-23-27-31-35-39)34-30-26-22-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3.
What are the key properties of 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane?
14-ethyl-14-(8-fluorooctoxymethyl)heptacosane has a molecular weight of 569.03 g/mol, XLogP of 14.11, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-14-(8-fluorooctoxymethyl)heptacosane is sourced from PubChem (CID 139725362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).