1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane

C46H93FO2 — CID 126585962

IUPAC1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
SMILESCCCCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C46H93FO2/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-33-36-40-49-43-44(45(2,3)4)42-46(5,6)37-41-48-39-35-32-29-26-23-20-18-15-16-19-22-25-28-31-34-38-47/h44H,7-43H2,1-6H3
InChIKeyPCMXTJDPKONBID-UHFFFAOYSA-N
MW697.25 g/mol
LogP16.18
Rot. Bonds40

About 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane

1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane (PubChem CID 126585962) has the molecular formula C46H93FO2 and a molecular weight of 697.25 g/mol. Its IUPAC name is 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane.

Molecular Properties

Compound Name1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
PubChem CID126585962
Molecular FormulaC46H93FO2
Molecular Weight697.25 g/mol
Exact Mass696.72
IUPAC Name1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
SMILESCCCCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C46H93FO2/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-33-36-40-49-43-44(45(2,3)4)42-46(5,6)37-41-48-39-35-32-29-26-23-20-18-15-16-19-22-25-28-31-34-38-47/h44H,7-43H2,1-6H3
InChIKeyPCMXTJDPKONBID-UHFFFAOYSA-N
XLogP16.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.25
LogP ≤ 516.18
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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane?
The IUPAC name of 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane (CID 126585962) is 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane.
What is the SMILES notation for 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane?
The canonical SMILES for 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane is CCCCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCCCF)C(C)(C)C.
What is the InChIKey of 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane?
The InChIKey is PCMXTJDPKONBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93FO2/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-33-36-40-49-43-44(45(2,3)4)42-46(5,6)37-41-48-39-35-32-29-26-23-20-18-15-16-19-22-25-28-31-34-38-47/h44H,7-43H2,1-6H3.
What are the key properties of 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane?
1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane has a molecular weight of 697.25 g/mol, XLogP of 16.18, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane is sourced from PubChem (CID 126585962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).