3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane

C21H44O2 — CID 86123306

IUPAC3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane
SMILESCCCCC(CC)COCC(C)(C)COCC(CC)CCCC
InChIInChI=1S/C21H44O2/c1-7-11-13-19(9-3)15-22-17-21(5,6)18-23-16-20(10-4)14-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeyKAJQSBPHESQHSW-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.48
Rot. Bonds16

About 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane

3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane (PubChem CID 86123306) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane.

Molecular Properties

Compound Name3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane
PubChem CID86123306
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane
SMILESCCCCC(CC)COCC(C)(C)COCC(CC)CCCC
InChIInChI=1S/C21H44O2/c1-7-11-13-19(9-3)15-22-17-21(5,6)18-23-16-20(10-4)14-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeyKAJQSBPHESQHSW-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bis(2-ethylhexyl) ether
CID 25010
3-(Butoxymethyl)heptane
CID 522064
Oxt-212
CID 21867834
Lead bis(2-ethylhexanolate)
CID 44146962
1-Isobutoxy-2-ethylhexane
CID 545495
Bis(3,5,5-trimethyl-1-hexyl) ether
CID 57048725
Magnesium bis(2-ethylhexan-1-olate)
CID 11448946
2-Butyl-2-ethyl-1,3-dimethoxypropane
CID 17809800
2-Ethylhexyl octyl ether
CID 57103538
3-(Ethoxymethyl)heptane
CID 21252455
Calcium bis(2-ethylhexanolate)
CID 21989562
Antimony tris(2-ethylhexanolate)
CID 44146379

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane?
The IUPAC name of 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane (CID 86123306) is 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane.
What is the SMILES notation for 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane?
The canonical SMILES for 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane is CCCCC(CC)COCC(C)(C)COCC(CC)CCCC.
What is the InChIKey of 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane?
The InChIKey is KAJQSBPHESQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-7-11-13-19(9-3)15-22-17-21(5,6)18-23-16-20(10-4)14-12-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane?
3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane has a molecular weight of 328.58 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylhexoxy)-2,2-dimethylpropoxy]methyl]heptane is sourced from PubChem (CID 86123306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).