14,14-didodecyl-13-propan-2-ylhexacosan-13-ol

C53H108O — CID 23373241

IUPAC14,14-didodecyl-13-propan-2-ylhexacosan-13-ol
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(O)(CCCCCCCCCCCC)C(C)C
InChIInChI=1S/C53H108O/c1-7-11-15-19-23-27-31-35-39-43-47-52(48-44-40-36-32-28-24-20-16-12-8-2,49-45-41-37-33-29-25-21-17-13-9-3)53(54,51(5)6)50-46-42-38-34-30-26-22-18-14-10-4/h51,54H,7-50H2,1-6H3
InChIKeyBITHHMFVZCIZKX-UHFFFAOYSA-N
MW761.45 g/mol
LogP19.60
Rot. Bonds46

About 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol

14,14-didodecyl-13-propan-2-ylhexacosan-13-ol (PubChem CID 23373241) has the molecular formula C53H108O and a molecular weight of 761.45 g/mol. Its IUPAC name is 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol.

Molecular Properties

Compound Name14,14-didodecyl-13-propan-2-ylhexacosan-13-ol
PubChem CID23373241
Molecular FormulaC53H108O
Molecular Weight761.45 g/mol
Exact Mass760.84
IUPAC Name14,14-didodecyl-13-propan-2-ylhexacosan-13-ol
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(O)(CCCCCCCCCCCC)C(C)C
InChIInChI=1S/C53H108O/c1-7-11-15-19-23-27-31-35-39-43-47-52(48-44-40-36-32-28-24-20-16-12-8-2,49-45-41-37-33-29-25-21-17-13-9-3)53(54,51(5)6)50-46-42-38-34-30-26-22-18-14-10-4/h51,54H,7-50H2,1-6H3
InChIKeyBITHHMFVZCIZKX-UHFFFAOYSA-N
XLogP19.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.45
LogP ≤ 519.60
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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Related Compounds

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CID 123207557
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7-hexylhexadecan-7-ol
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Frequently Asked Questions

What is the IUPAC name of 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol?
The IUPAC name of 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol (CID 23373241) is 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol.
What is the SMILES notation for 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol?
The canonical SMILES for 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(O)(CCCCCCCCCCCC)C(C)C.
What is the InChIKey of 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol?
The InChIKey is BITHHMFVZCIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108O/c1-7-11-15-19-23-27-31-35-39-43-47-52(48-44-40-36-32-28-24-20-16-12-8-2,49-45-41-37-33-29-25-21-17-13-9-3)53(54,51(5)6)50-46-42-38-34-30-26-22-18-14-10-4/h51,54H,7-50H2,1-6H3.
What are the key properties of 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol?
14,14-didodecyl-13-propan-2-ylhexacosan-13-ol has a molecular weight of 761.45 g/mol, XLogP of 19.60, 46 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-didodecyl-13-propan-2-ylhexacosan-13-ol is sourced from PubChem (CID 23373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).