7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid

C17H34O4 — CID 22606779

IUPAC7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
SMILESCC(C)(CO)CCCCOCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C17H34O4/c1-16(2,13-15(19)20)9-5-7-11-21-12-8-6-10-17(3,4)14-18/h18H,5-14H2,1-4H3,(H,19,20)
InChIKeySZDQYCFKJVPZFC-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.86
Rot. Bonds13

About 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid

7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid (PubChem CID 22606779) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
PubChem CID22606779
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
SMILESCC(C)(CO)CCCCOCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C17H34O4/c1-16(2,13-15(19)20)9-5-7-11-21-12-8-6-10-17(3,4)14-18/h18H,5-14H2,1-4H3,(H,19,20)
InChIKeySZDQYCFKJVPZFC-UHFFFAOYSA-N
XLogP3.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.86
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-methoxy-3,3-dimethylheptanoic acid
CID 104650863
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
(6-hydroxy-5,5-dimethylhexyl)carbamic acid
CID 90923983
7-[7-(3-ethyl-5-hydroxy-2-oxo-1H-imidazol-4-yl)-5,5-dimethylheptoxy]-3,3-dimethylheptanoic acid
CID 90857776
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
CID 89041280
[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-dimethylheptanoic acid?
The IUPAC name of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid (CID 22606779) is 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid.
What is the SMILES notation for 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid?
The canonical SMILES for 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid is CC(C)(CO)CCCCOCCCCC(C)(C)CC(=O)O.
What is the InChIKey of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid?
The InChIKey is SZDQYCFKJVPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-16(2,13-15(19)20)9-5-7-11-21-12-8-6-10-17(3,4)14-18/h18H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid?
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid has a molecular weight of 302.46 g/mol, XLogP of 3.86, 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-dimethylheptanoic acid is sourced from PubChem (CID 22606779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).