1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane

C29H59FO2 — CID 139725307

IUPAC1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane
SMILESCCCCCCCCCCCCCCCC(C)(COCCCCCCCCCCF)OC
InChIInChI=1S/C29H59FO2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29(2,31-3)28-32-27-24-21-18-15-14-17-20-23-26-30/h4-28H2,1-3H3
InChIKeyOCUCSSXMPSOJAQ-UHFFFAOYSA-N
MW458.79 g/mol
LogP9.98
Rot. Bonds27

About 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane

1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane (PubChem CID 139725307) has the molecular formula C29H59FO2 and a molecular weight of 458.79 g/mol. Its IUPAC name is 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane.

Molecular Properties

Compound Name1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane
PubChem CID139725307
Molecular FormulaC29H59FO2
Molecular Weight458.79 g/mol
Exact Mass458.45
IUPAC Name1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane
SMILESCCCCCCCCCCCCCCCC(C)(COCCCCCCCCCCF)OC
InChIInChI=1S/C29H59FO2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29(2,31-3)28-32-27-24-21-18-15-14-17-20-23-26-30/h4-28H2,1-3H3
InChIKeyOCUCSSXMPSOJAQ-UHFFFAOYSA-N
XLogP9.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 59.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane?
The IUPAC name of 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane (CID 139725307) is 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane.
What is the SMILES notation for 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane?
The canonical SMILES for 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane is CCCCCCCCCCCCCCCC(C)(COCCCCCCCCCCF)OC.
What is the InChIKey of 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane?
The InChIKey is OCUCSSXMPSOJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59FO2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29(2,31-3)28-32-27-24-21-18-15-14-17-20-23-26-30/h4-28H2,1-3H3.
What are the key properties of 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane?
1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane has a molecular weight of 458.79 g/mol, XLogP of 9.98, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-fluorodecoxy)-2-methoxy-2-methylheptadecane is sourced from PubChem (CID 139725307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).