6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol

C18H38O4 — CID 21303526

IUPAC6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol
SMILESCC(C)(CCCO)CCOCCOCCC(C)(C)CCCO
InChIInChI=1S/C18H38O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h19-20H,5-16H2,1-4H3
InChIKeyVCUKGHSSQKICDW-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.40
Rot. Bonds15

About 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol

6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol (PubChem CID 21303526) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol
PubChem CID21303526
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol
SMILESCC(C)(CCCO)CCOCCOCCC(C)(C)CCCO
InChIInChI=1S/C18H38O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h19-20H,5-16H2,1-4H3
InChIKeyVCUKGHSSQKICDW-UHFFFAOYSA-N
XLogP3.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanol, 6,6'-oxybis[2,2-dimethyl-
CID 10355999
5-[2-(5-Hydroxy-4,4-dimethylpentyloxy)ethoxy]-2,2-dimethylpentan-1-ol
CID 9943876
12,14,14-Trimethyl-3,6,9-trioxapentadecan-1-ol
CID 545734
2,2-Diethyl-6-[5-ethyl-5-(hydroxymethyl)heptoxy]hexan-1-ol
CID 9840503
7-(5,5-Diethyl-7-hydroxyheptoxy)-3,3-diethylheptan-1-ol
CID 9906815
5-[2-(5-Hydroxy-3,3-dimethylpentoxy)ethoxy]-3,3-dimethylpentan-1-ol
CID 11380742
3-(2-Ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 18954125
2-(2-Hydroxyethoxy)ethanol;3-(pentoxymethyl)heptane
CID 19693410
20-Ethyl-3,6,9,12,15,18-hexaoxatetracosan-1-OL
CID 20296781
2-Ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol
CID 20554571
2-[[2-Ethyl-2-(hydroxymethyl)hexoxy]methyl]-2-methylpropane-1,3-diol
CID 20554577
3-(2-Ethylhexoxymethyl)heptane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 21706025

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol?
The IUPAC name of 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol (CID 21303526) is 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol.
What is the SMILES notation for 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol?
The canonical SMILES for 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol is CC(C)(CCCO)CCOCCOCCC(C)(C)CCCO.
What is the InChIKey of 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol?
The InChIKey is VCUKGHSSQKICDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h19-20H,5-16H2,1-4H3.
What are the key properties of 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol?
6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol has a molecular weight of 318.50 g/mol, XLogP of 3.40, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-hydroxy-3,3-dimethylhexoxy)ethoxy]-4,4-dimethylhexan-1-ol is sourced from PubChem (CID 21303526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).