2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol

C18H37NO2 — CID 19928740

IUPAC2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol
SMILESCCCCN(CCCC)C(CO)C(C)(O)CCC=C(C)C
InChIInChI=1S/C18H37NO2/c1-6-8-13-19(14-9-7-2)17(15-20)18(5,21)12-10-11-16(3)4/h11,17,20-21H,6-10,12-15H2,1-5H3
InChIKeyHODRFXSYUOIPRT-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.75
Rot. Bonds12

About 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol

2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol (PubChem CID 19928740) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol.

Molecular Properties

Compound Name2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol
PubChem CID19928740
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol
SMILESCCCCN(CCCC)C(CO)C(C)(O)CCC=C(C)C
InChIInChI=1S/C18H37NO2/c1-6-8-13-19(14-9-7-2)17(15-20)18(5,21)12-10-11-16(3)4/h11,17,20-21H,6-10,12-15H2,1-5H3
InChIKeyHODRFXSYUOIPRT-UHFFFAOYSA-N
XLogP3.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The IUPAC name of 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol (CID 19928740) is 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol.
What is the SMILES notation for 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The canonical SMILES for 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol is CCCCN(CCCC)C(CO)C(C)(O)CCC=C(C)C.
What is the InChIKey of 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol?
The InChIKey is HODRFXSYUOIPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-6-8-13-19(14-9-7-2)17(15-20)18(5,21)12-10-11-16(3)4/h11,17,20-21H,6-10,12-15H2,1-5H3.
What are the key properties of 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol?
2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol has a molecular weight of 299.50 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-3,7-dimethyloct-6-ene-1,3-diol is sourced from PubChem (CID 19928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).