2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol

C18H40O4 — CID 157049942

IUPAC2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
SMILESCCCCC(CC)(CO)CO.OCCCCCCCCCO
InChIInChI=1S/2C9H20O2/c1-3-5-6-9(4-2,7-10)8-11;10-8-6-4-2-1-3-5-7-9-11/h10-11H,3-8H2,1-2H3;10-11H,1-9H2
InChIKeyAABPVFAIQDPGEW-UHFFFAOYSA-N
MW320.51 g/mol
LogP3.26
Rot. Bonds14

About 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol

2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol (PubChem CID 157049942) has the molecular formula C18H40O4 and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
PubChem CID157049942
Molecular FormulaC18H40O4
Molecular Weight320.51 g/mol
Exact Mass320.29
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
SMILESCCCCC(CC)(CO)CO.OCCCCCCCCCO
InChIInChI=1S/2C9H20O2/c1-3-5-6-9(4-2,7-10)8-11;10-8-6-4-2-1-3-5-7-9-11/h10-11H,3-8H2,1-2H3;10-11H,1-9H2
InChIKeyAABPVFAIQDPGEW-UHFFFAOYSA-N
XLogP3.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol with MolForge

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

Launch Full Analysis

Related Compounds

2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
CID 174549164
3-butyl-3-ethyloctane-1,8-diol
CID 151923682
2-butyl-2-propylheptane-1,7-diol
CID 151269549
4,4-dibutyloctan-1-ol
CID 58892760
4,4-dibutyldodecan-1-ol
CID 87374441
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
CID 88623677
2-butyl-2-ethyl-5,5-dimethylhexan-1-ol
CID 66057661
2-(2,2-dimethylpropyl)-2-ethylhexan-1-ol
CID 156689440
2,2-dioctyldecan-1-ol
CID 87374856

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol (CID 157049942) is 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol is CCCCC(CC)(CO)CO.OCCCCCCCCCO.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol?
The InChIKey is AABPVFAIQDPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O2/c1-3-5-6-9(4-2,7-10)8-11;10-8-6-4-2-1-3-5-7-9-11/h10-11H,3-8H2,1-2H3;10-11H,1-9H2.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol?
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol has a molecular weight of 320.51 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol is sourced from PubChem (CID 157049942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).