3-decoxy-2,2-dimethyltridecan-1-ol

C25H52O2 — CID 175424630

IUPAC3-decoxy-2,2-dimethyltridecan-1-ol
SMILESCCCCCCCCCCOC(CCCCCCCCCC)C(C)(C)CO
InChIInChI=1S/C25H52O2/c1-5-7-9-11-13-15-17-19-21-24(25(3,4)23-26)27-22-20-18-16-14-12-10-8-6-2/h24,26H,5-23H2,1-4H3
InChIKeyVDLIWRZPOYWDQO-UHFFFAOYSA-N
MW384.69 g/mol
LogP8.06
Rot. Bonds21

About 3-decoxy-2,2-dimethyltridecan-1-ol

3-decoxy-2,2-dimethyltridecan-1-ol (PubChem CID 175424630) has the molecular formula C25H52O2 and a molecular weight of 384.69 g/mol. Its IUPAC name is 3-decoxy-2,2-dimethyltridecan-1-ol.

Molecular Properties

Compound Name3-decoxy-2,2-dimethyltridecan-1-ol
PubChem CID175424630
Molecular FormulaC25H52O2
Molecular Weight384.69 g/mol
Exact Mass384.40
IUPAC Name3-decoxy-2,2-dimethyltridecan-1-ol
SMILESCCCCCCCCCCOC(CCCCCCCCCC)C(C)(C)CO
InChIInChI=1S/C25H52O2/c1-5-7-9-11-13-15-17-19-21-24(25(3,4)23-26)27-22-20-18-16-14-12-10-8-6-2/h24,26H,5-23H2,1-4H3
InChIKeyVDLIWRZPOYWDQO-UHFFFAOYSA-N
XLogP8.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
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2-tetradecoxydecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-decoxy-2,2-dimethyltridecan-1-ol?
The IUPAC name of 3-decoxy-2,2-dimethyltridecan-1-ol (CID 175424630) is 3-decoxy-2,2-dimethyltridecan-1-ol.
What is the SMILES notation for 3-decoxy-2,2-dimethyltridecan-1-ol?
The canonical SMILES for 3-decoxy-2,2-dimethyltridecan-1-ol is CCCCCCCCCCOC(CCCCCCCCCC)C(C)(C)CO.
What is the InChIKey of 3-decoxy-2,2-dimethyltridecan-1-ol?
The InChIKey is VDLIWRZPOYWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2/c1-5-7-9-11-13-15-17-19-21-24(25(3,4)23-26)27-22-20-18-16-14-12-10-8-6-2/h24,26H,5-23H2,1-4H3.
What are the key properties of 3-decoxy-2,2-dimethyltridecan-1-ol?
3-decoxy-2,2-dimethyltridecan-1-ol has a molecular weight of 384.69 g/mol, XLogP of 8.06, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-2,2-dimethyltridecan-1-ol is sourced from PubChem (CID 175424630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).