7,7-dimethyloctyl 2-hydroxyacetate

C12H24O3 — CID 138647116

IUPAC7,7-dimethyloctyl 2-hydroxyacetate
SMILESCC(C)(C)CCCCCCOC(=O)CO
InChIInChI=1S/C12H24O3/c1-12(2,3)8-6-4-5-7-9-15-11(14)10-13/h13H,4-10H2,1-3H3
InChIKeyCWBNFBULFFZRSH-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds7

About 7,7-dimethyloctyl 2-hydroxyacetate

7,7-dimethyloctyl 2-hydroxyacetate (PubChem CID 138647116) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 7,7-dimethyloctyl 2-hydroxyacetate.

Molecular Properties

Compound Name7,7-dimethyloctyl 2-hydroxyacetate
PubChem CID138647116
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name7,7-dimethyloctyl 2-hydroxyacetate
SMILESCC(C)(C)CCCCCCOC(=O)CO
InChIInChI=1S/C12H24O3/c1-12(2,3)8-6-4-5-7-9-15-11(14)10-13/h13H,4-10H2,1-3H3
InChIKeyCWBNFBULFFZRSH-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethylheptyl hydrogen carbonate
CID 129150337
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914
decyl 6,6-dimethylheptanoate
CID 141285002
hexacosyl 2-hydroxyacetate
CID 156789960
6-(2-hydroperoxyacetyl)oxyhexyl 2-hydroxyacetate
CID 23599841
CID 87119570
CID 87119570
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
sodium;hydride;tetradecyl 2-hydroxyacetate
CID 174584352
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
octadecyl 4,4-dimethylpentanoate
CID 174604601
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloctyl 2-hydroxyacetate?
The IUPAC name of 7,7-dimethyloctyl 2-hydroxyacetate (CID 138647116) is 7,7-dimethyloctyl 2-hydroxyacetate.
What is the SMILES notation for 7,7-dimethyloctyl 2-hydroxyacetate?
The canonical SMILES for 7,7-dimethyloctyl 2-hydroxyacetate is CC(C)(C)CCCCCCOC(=O)CO.
What is the InChIKey of 7,7-dimethyloctyl 2-hydroxyacetate?
The InChIKey is CWBNFBULFFZRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-12(2,3)8-6-4-5-7-9-15-11(14)10-13/h13H,4-10H2,1-3H3.
What are the key properties of 7,7-dimethyloctyl 2-hydroxyacetate?
7,7-dimethyloctyl 2-hydroxyacetate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctyl 2-hydroxyacetate is sourced from PubChem (CID 138647116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).