2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol

C18H38O5 — CID 57063457

IUPAC2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCOCCC(C)(CCOCCCC)C(CO)(CO)CO
InChIInChI=1S/C18H38O5/c1-4-6-10-22-12-8-17(3,9-13-23-11-7-5-2)18(14-19,15-20)16-21/h19-21H,4-16H2,1-3H3
InChIKeyDUJZNAFSVAZEFY-UHFFFAOYSA-N
MW334.50 g/mol
LogP2.37
Rot. Bonds16

About 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol

2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 57063457) has the molecular formula C18H38O5 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID57063457
Molecular FormulaC18H38O5
Molecular Weight334.50 g/mol
Exact Mass334.27
IUPAC Name2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCOCCC(C)(CCOCCCC)C(CO)(CO)CO
InChIInChI=1S/C18H38O5/c1-4-6-10-22-12-8-17(3,9-13-23-11-7-5-2)18(14-19,15-20)16-21/h19-21H,4-16H2,1-3H3
InChIKeyDUJZNAFSVAZEFY-UHFFFAOYSA-N
XLogP2.37
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-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

Related Compounds

5-[2-(5-Hydroxy-4,4-dimethylpentyloxy)ethoxy]-2,2-dimethylpentan-1-ol
CID 9943876
2-(Ethoxymethyl)-2,4-dimethyl-1,5-pentanediol
CID 219612
5-[2-(5-Hydroxy-3,3-dimethylpentoxy)ethoxy]-3,3-dimethylpentan-1-ol
CID 11380742
2-[(5-Hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol
CID 20554568
2-Ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol
CID 20554574
3-Ethyl-3-propylpentane-1,5-diol;2-ethyl-2-propylpropane-1,3-diol
CID 22239484
5-[3-(5-Hydroxy-3,3-dimethylpentoxy)propoxy]-3,3-dimethylpentan-1-ol
CID 22737170
5-[3-(5-Hydroxy-4,4-dimethylpentoxy)propoxy]-2,2-dimethylpentan-1-ol
CID 22737284
6-[3-(6-Hydroxy-4,4-dimethylhexoxy)propoxy]-3,3-dimethylhexan-1-ol
CID 22737348
2,2-Bis(4,4-dimethylpentoxymethyl)butan-1-ol
CID 57740306
2,2-Bis(4,4-dimethylpentoxymethyl)propane-1,3-diol
CID 57740313
2-Tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
CID 58734104

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol (CID 57063457) is 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol is CCCCOCCC(C)(CCOCCCC)C(CO)(CO)CO.
What is the InChIKey of 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is DUJZNAFSVAZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O5/c1-4-6-10-22-12-8-17(3,9-13-23-11-7-5-2)18(14-19,15-20)16-21/h19-21H,4-16H2,1-3H3.
What are the key properties of 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol?
2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 334.50 g/mol, XLogP of 2.37, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dibutoxy-3-methylpentan-3-yl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 57063457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).