7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol

C17H36O3 — CID 59111002

IUPAC7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
SMILESCC(C)(CO)CCCCOCCCCC(C)(C)CCO
InChIInChI=1S/C17H36O3/c1-16(2,11-12-18)9-5-7-13-20-14-8-6-10-17(3,4)15-19/h18-19H,5-15H2,1-4H3
InChIKeyNWUGGOCAYOEDFX-UHFFFAOYSA-N
MW288.47 g/mol
LogP3.77
Rot. Bonds13

About 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol

7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol (PubChem CID 59111002) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol.

Molecular Properties

Compound Name7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
PubChem CID59111002
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Name7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
SMILESCC(C)(CO)CCCCOCCCCC(C)(C)CCO
InChIInChI=1S/C17H36O3/c1-16(2,11-12-18)9-5-7-13-20-14-8-6-10-17(3,4)15-19/h18-19H,5-15H2,1-4H3
InChIKeyNWUGGOCAYOEDFX-UHFFFAOYSA-N
XLogP3.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
3,3-dimethyloctan-1-ol
CID 18704344
10-(5,5-dimethyl-8-methylsulfonyloctoxy)-6,6-dimethyldecan-1-ol
CID 20805189
6,6-dimethyl-10-(5-methyl-5-methylsulfonylhexoxy)decan-1-ol
CID 20805278
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
6-amino-3,3-dimethylhexan-1-ol
CID 134232147
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342

Frequently Asked Questions

What is the IUPAC name of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol?
The IUPAC name of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol (CID 59111002) is 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol.
What is the SMILES notation for 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol?
The canonical SMILES for 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol is CC(C)(CO)CCCCOCCCCC(C)(C)CCO.
What is the InChIKey of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol?
The InChIKey is NWUGGOCAYOEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-16(2,11-12-18)9-5-7-13-20-14-8-6-10-17(3,4)15-19/h18-19H,5-15H2,1-4H3.
What are the key properties of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol?
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol has a molecular weight of 288.47 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol is sourced from PubChem (CID 59111002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).