5,8-dibutyldodec-6-yne-5,8-diol

C20H38O2 — CID 71403309

IUPAC5,8-dibutyldodec-6-yne-5,8-diol
SMILESCCCCC(O)(C#CC(O)(CCCC)CCCC)CCCC
InChIInChI=1S/C20H38O2/c1-5-9-13-19(21,14-10-6-2)17-18-20(22,15-11-7-3)16-12-8-4/h21-22H,5-16H2,1-4H3
InChIKeyNQPIYCWZCGBTAU-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.21
Rot. Bonds12

About 5,8-dibutyldodec-6-yne-5,8-diol

5,8-dibutyldodec-6-yne-5,8-diol (PubChem CID 71403309) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 5,8-dibutyldodec-6-yne-5,8-diol.

Molecular Properties

Compound Name5,8-dibutyldodec-6-yne-5,8-diol
PubChem CID71403309
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name5,8-dibutyldodec-6-yne-5,8-diol
SMILESCCCCC(O)(C#CC(O)(CCCC)CCCC)CCCC
InChIInChI=1S/C20H38O2/c1-5-9-13-19(21,14-10-6-2)17-18-20(22,15-11-7-3)16-12-8-4/h21-22H,5-16H2,1-4H3
InChIKeyNQPIYCWZCGBTAU-UHFFFAOYSA-N
XLogP5.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dibutyldodec-6-yne-5,8-diol?
The IUPAC name of 5,8-dibutyldodec-6-yne-5,8-diol (CID 71403309) is 5,8-dibutyldodec-6-yne-5,8-diol.
What is the SMILES notation for 5,8-dibutyldodec-6-yne-5,8-diol?
The canonical SMILES for 5,8-dibutyldodec-6-yne-5,8-diol is CCCCC(O)(C#CC(O)(CCCC)CCCC)CCCC.
What is the InChIKey of 5,8-dibutyldodec-6-yne-5,8-diol?
The InChIKey is NQPIYCWZCGBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-9-13-19(21,14-10-6-2)17-18-20(22,15-11-7-3)16-12-8-4/h21-22H,5-16H2,1-4H3.
What are the key properties of 5,8-dibutyldodec-6-yne-5,8-diol?
5,8-dibutyldodec-6-yne-5,8-diol has a molecular weight of 310.52 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibutyldodec-6-yne-5,8-diol is sourced from PubChem (CID 71403309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).