1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol

C17H23F13O — CID 162348371

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
SMILESCCCCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-10H2,1-2H3
InChIKeyDJTWODLOKYRWKQ-UHFFFAOYSA-N
MW490.34 g/mol
LogP7.62
Rot. Bonds13

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol (PubChem CID 162348371) has the molecular formula C17H23F13O and a molecular weight of 490.34 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
PubChem CID162348371
Molecular FormulaC17H23F13O
Molecular Weight490.34 g/mol
Exact Mass490.15
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
SMILESCCCCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H23F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-10H2,1-2H3
InChIKeyDJTWODLOKYRWKQ-UHFFFAOYSA-N
XLogP7.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol with MolForge

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
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1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadec-9-yn-8-ol
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10-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoheptadecane
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1,1,1,2,2-pentafluoro-3-methylnonan-3-ol
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1,1,1,2,2,3,3,4,4,5,5,6,6,14,14,15,15,16,16,17,17,18,18,19,19,19-hexacosafluoro-10-methylnonadecan-10-ol
CID 10974721
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
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13-methylheptacosan-13-ol
CID 87343529
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol (CID 162348371) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol is CCCCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol?
The InChIKey is DJTWODLOKYRWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13O/c1-3-4-5-6-7-8-9-11(2,31)10-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h31H,3-10H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol has a molecular weight of 490.34 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol is sourced from PubChem (CID 162348371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).