4,4-dihexyltridecane-1,2,3-triol

C25H52O3 — CID 87647461

IUPAC4,4-dihexyltridecane-1,2,3-triol
SMILESCCCCCCCCCC(CCCCCC)(CCCCCC)C(O)C(O)CO
InChIInChI=1S/C25H52O3/c1-4-7-10-13-14-15-18-21-25(19-16-11-8-5-2,20-17-12-9-6-3)24(28)23(27)22-26/h23-24,26-28H,4-22H2,1-3H3
InChIKeyVOMXYYSUFNFGEJ-UHFFFAOYSA-N
MW400.69 g/mol
LogP6.77
Rot. Bonds21

About 4,4-dihexyltridecane-1,2,3-triol

4,4-dihexyltridecane-1,2,3-triol (PubChem CID 87647461) has the molecular formula C25H52O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is 4,4-dihexyltridecane-1,2,3-triol.

Molecular Properties

Compound Name4,4-dihexyltridecane-1,2,3-triol
PubChem CID87647461
Molecular FormulaC25H52O3
Molecular Weight400.69 g/mol
Exact Mass400.39
IUPAC Name4,4-dihexyltridecane-1,2,3-triol
SMILESCCCCCCCCCC(CCCCCC)(CCCCCC)C(O)C(O)CO
InChIInChI=1S/C25H52O3/c1-4-7-10-13-14-15-18-21-25(19-16-11-8-5-2,20-17-12-9-6-3)24(28)23(27)22-26/h23-24,26-28H,4-22H2,1-3H3
InChIKeyVOMXYYSUFNFGEJ-UHFFFAOYSA-N
XLogP6.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2,2-diethyloctane-1,1-diol
CID 18324063
2-heptyl-2-propan-2-ylpropane-1,3-diol
CID 79450915
2-hexyl-2-propan-2-ylpropane-1,3-diol
CID 79450743
2-decyl-2-propan-2-ylpropane-1,3-diol
CID 79450466
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione
CID 174996553

Frequently Asked Questions

What is the IUPAC name of 4,4-dihexyltridecane-1,2,3-triol?
The IUPAC name of 4,4-dihexyltridecane-1,2,3-triol (CID 87647461) is 4,4-dihexyltridecane-1,2,3-triol.
What is the SMILES notation for 4,4-dihexyltridecane-1,2,3-triol?
The canonical SMILES for 4,4-dihexyltridecane-1,2,3-triol is CCCCCCCCCC(CCCCCC)(CCCCCC)C(O)C(O)CO.
What is the InChIKey of 4,4-dihexyltridecane-1,2,3-triol?
The InChIKey is VOMXYYSUFNFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O3/c1-4-7-10-13-14-15-18-21-25(19-16-11-8-5-2,20-17-12-9-6-3)24(28)23(27)22-26/h23-24,26-28H,4-22H2,1-3H3.
What are the key properties of 4,4-dihexyltridecane-1,2,3-triol?
4,4-dihexyltridecane-1,2,3-triol has a molecular weight of 400.69 g/mol, XLogP of 6.77, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihexyltridecane-1,2,3-triol is sourced from PubChem (CID 87647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).