2,9-dibutyl-2,9-dimethyldecane-1,10-diol

C20H42O2 — CID 3069681

IUPAC2,9-dibutyl-2,9-dimethyldecane-1,10-diol
SMILESCCCCC(C)(CO)CCCCCCC(C)(CO)CCCC
InChIInChI=1S/C20H42O2/c1-5-7-13-19(3,17-21)15-11-9-10-12-16-20(4,18-22)14-8-6-2/h21-22H,5-18H2,1-4H3
InChIKeyJSYLPSHHGLVWRP-UHFFFAOYSA-N
MW314.55 g/mol
LogP5.70
Rot. Bonds15

About 2,9-dibutyl-2,9-dimethyldecane-1,10-diol

2,9-dibutyl-2,9-dimethyldecane-1,10-diol (PubChem CID 3069681) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 2,9-dibutyl-2,9-dimethyldecane-1,10-diol.

Molecular Properties

Compound Name2,9-dibutyl-2,9-dimethyldecane-1,10-diol
PubChem CID3069681
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name2,9-dibutyl-2,9-dimethyldecane-1,10-diol
SMILESCCCCC(C)(CO)CCCCCCC(C)(CO)CCCC
InChIInChI=1S/C20H42O2/c1-5-7-13-19(3,17-21)15-11-9-10-12-16-20(4,18-22)14-8-6-2/h21-22H,5-18H2,1-4H3
InChIKeyJSYLPSHHGLVWRP-UHFFFAOYSA-N
XLogP5.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 55.70
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 2,9-dibutyl-2,9-dimethyldecane-1,10-diol?
The IUPAC name of 2,9-dibutyl-2,9-dimethyldecane-1,10-diol (CID 3069681) is 2,9-dibutyl-2,9-dimethyldecane-1,10-diol.
What is the SMILES notation for 2,9-dibutyl-2,9-dimethyldecane-1,10-diol?
The canonical SMILES for 2,9-dibutyl-2,9-dimethyldecane-1,10-diol is CCCCC(C)(CO)CCCCCCC(C)(CO)CCCC.
What is the InChIKey of 2,9-dibutyl-2,9-dimethyldecane-1,10-diol?
The InChIKey is JSYLPSHHGLVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-5-7-13-19(3,17-21)15-11-9-10-12-16-20(4,18-22)14-8-6-2/h21-22H,5-18H2,1-4H3.
What are the key properties of 2,9-dibutyl-2,9-dimethyldecane-1,10-diol?
2,9-dibutyl-2,9-dimethyldecane-1,10-diol has a molecular weight of 314.55 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibutyl-2,9-dimethyldecane-1,10-diol is sourced from PubChem (CID 3069681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).