1-fluoro-2-heptyloctadecan-1-ol

C25H51FO — CID 139969536

IUPAC1-fluoro-2-heptyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCC)C(O)F
InChIInChI=1S/C25H51FO/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-24(25(26)27)22-20-18-8-6-4-2/h24-25,27H,3-23H2,1-2H3
InChIKeyWKPKQGKBFHFHKO-UHFFFAOYSA-N
MW386.68 g/mol
LogP9.12
Rot. Bonds22

About 1-fluoro-2-heptyloctadecan-1-ol

1-fluoro-2-heptyloctadecan-1-ol (PubChem CID 139969536) has the molecular formula C25H51FO and a molecular weight of 386.68 g/mol. Its IUPAC name is 1-fluoro-2-heptyloctadecan-1-ol.

Molecular Properties

Compound Name1-fluoro-2-heptyloctadecan-1-ol
PubChem CID139969536
Molecular FormulaC25H51FO
Molecular Weight386.68 g/mol
Exact Mass386.39
IUPAC Name1-fluoro-2-heptyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCC)C(O)F
InChIInChI=1S/C25H51FO/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-24(25(26)27)22-20-18-8-6-4-2/h24-25,27H,3-23H2,1-2H3
InChIKeyWKPKQGKBFHFHKO-UHFFFAOYSA-N
XLogP9.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 59.12
H-Bond Donors ≤ 51
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 1-fluoro-2-heptyloctadecan-1-ol?
The IUPAC name of 1-fluoro-2-heptyloctadecan-1-ol (CID 139969536) is 1-fluoro-2-heptyloctadecan-1-ol.
What is the SMILES notation for 1-fluoro-2-heptyloctadecan-1-ol?
The canonical SMILES for 1-fluoro-2-heptyloctadecan-1-ol is CCCCCCCCCCCCCCCCC(CCCCCCC)C(O)F.
What is the InChIKey of 1-fluoro-2-heptyloctadecan-1-ol?
The InChIKey is WKPKQGKBFHFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-24(25(26)27)22-20-18-8-6-4-2/h24-25,27H,3-23H2,1-2H3.
What are the key properties of 1-fluoro-2-heptyloctadecan-1-ol?
1-fluoro-2-heptyloctadecan-1-ol has a molecular weight of 386.68 g/mol, XLogP of 9.12, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-heptyloctadecan-1-ol is sourced from PubChem (CID 139969536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).