8,13-dimethylicosane-1,20-diol

C22H46O2 — CID 57148401

IUPAC8,13-dimethylicosane-1,20-diol
SMILESCC(CCCCCCCO)CCCCC(C)CCCCCCCO
InChIInChI=1S/C22H46O2/c1-21(15-9-5-3-7-13-19-23)17-11-12-18-22(2)16-10-6-4-8-14-20-24/h21-24H,3-20H2,1-2H3
InChIKeySBERLKNFEOUTCY-UHFFFAOYSA-N
MW342.61 g/mol
LogP6.48
Rot. Bonds19

About 8,13-dimethylicosane-1,20-diol

8,13-dimethylicosane-1,20-diol (PubChem CID 57148401) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 8,13-dimethylicosane-1,20-diol.

Molecular Properties

Compound Name8,13-dimethylicosane-1,20-diol
PubChem CID57148401
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name8,13-dimethylicosane-1,20-diol
SMILESCC(CCCCCCCO)CCCCC(C)CCCCCCCO
InChIInChI=1S/C22H46O2/c1-21(15-9-5-3-7-13-19-23)17-11-12-18-22(2)16-10-6-4-8-14-20-24/h21-24H,3-20H2,1-2H3
InChIKeySBERLKNFEOUTCY-UHFFFAOYSA-N
XLogP6.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 8,13-dimethylicosane-1,20-diol?
The IUPAC name of 8,13-dimethylicosane-1,20-diol (CID 57148401) is 8,13-dimethylicosane-1,20-diol.
What is the SMILES notation for 8,13-dimethylicosane-1,20-diol?
The canonical SMILES for 8,13-dimethylicosane-1,20-diol is CC(CCCCCCCO)CCCCC(C)CCCCCCCO.
What is the InChIKey of 8,13-dimethylicosane-1,20-diol?
The InChIKey is SBERLKNFEOUTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-21(15-9-5-3-7-13-19-23)17-11-12-18-22(2)16-10-6-4-8-14-20-24/h21-24H,3-20H2,1-2H3.
What are the key properties of 8,13-dimethylicosane-1,20-diol?
8,13-dimethylicosane-1,20-diol has a molecular weight of 342.61 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dimethylicosane-1,20-diol is sourced from PubChem (CID 57148401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).