11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol

C22H37FO3 — CID 169297977

IUPAC11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol
SMILESCCC(C)(C)Oc1ccc(OCCCCCCCCCCCO)cc1F
InChIInChI=1S/C22H37FO3/c1-4-22(2,3)26-21-15-14-19(18-20(21)23)25-17-13-11-9-7-5-6-8-10-12-16-24/h14-15,18,24H,4-13,16-17H2,1-3H3
InChIKeyWGKAGAXOZCYIBZ-UHFFFAOYSA-N
MW368.53 g/mol
LogP6.28
Rot. Bonds15

About 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol

11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol (PubChem CID 169297977) has the molecular formula C22H37FO3 and a molecular weight of 368.53 g/mol. Its IUPAC name is 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol.

Molecular Properties

Compound Name11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol
PubChem CID169297977
Molecular FormulaC22H37FO3
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol
SMILESCCC(C)(C)Oc1ccc(OCCCCCCCCCCCO)cc1F
InChIInChI=1S/C22H37FO3/c1-4-22(2,3)26-21-15-14-19(18-20(21)23)25-17-13-11-9-7-5-6-8-10-12-16-24/h14-15,18,24H,4-13,16-17H2,1-3H3
InChIKeyWGKAGAXOZCYIBZ-UHFFFAOYSA-N
XLogP6.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol?
The IUPAC name of 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol (CID 169297977) is 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol.
What is the SMILES notation for 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol?
The canonical SMILES for 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol is CCC(C)(C)Oc1ccc(OCCCCCCCCCCCO)cc1F.
What is the InChIKey of 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol?
The InChIKey is WGKAGAXOZCYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FO3/c1-4-22(2,3)26-21-15-14-19(18-20(21)23)25-17-13-11-9-7-5-6-8-10-12-16-24/h14-15,18,24H,4-13,16-17H2,1-3H3.
What are the key properties of 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol?
11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol has a molecular weight of 368.53 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-fluoro-4-(2-methylbutan-2-yloxy)phenoxy]undecan-1-ol is sourced from PubChem (CID 169297977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).