3-(2-ethylhexoxymethyl)heptane

C16H34O — CID 25010

IUPAC3-(2-ethylhexoxymethyl)heptane
SMILESCCCCC(CC)COCC(CC)CCCC
InChIInChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyYHCCCMIWRBJYHG-UHFFFAOYSA-N
MW242.45 g/mol
LogP5.44
Rot. Bonds12

About 3-(2-ethylhexoxymethyl)heptane

3-(2-ethylhexoxymethyl)heptane (PubChem CID 25010) has the molecular formula C16H34O and a molecular weight of 242.45 g/mol. Its IUPAC name is 3-(2-ethylhexoxymethyl)heptane.

Molecular Properties

Compound Name3-(2-ethylhexoxymethyl)heptane
PubChem CID25010
Molecular FormulaC16H34O
Molecular Weight242.45 g/mol
Exact Mass242.26
IUPAC Name3-(2-ethylhexoxymethyl)heptane
SMILESCCCCC(CC)COCC(CC)CCCC
InChIInChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyYHCCCMIWRBJYHG-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxymethyl)heptane?
The IUPAC name of 3-(2-ethylhexoxymethyl)heptane (CID 25010) is 3-(2-ethylhexoxymethyl)heptane.
What is the SMILES notation for 3-(2-ethylhexoxymethyl)heptane?
The canonical SMILES for 3-(2-ethylhexoxymethyl)heptane is CCCCC(CC)COCC(CC)CCCC.
What is the InChIKey of 3-(2-ethylhexoxymethyl)heptane?
The InChIKey is YHCCCMIWRBJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 3-(2-ethylhexoxymethyl)heptane?
3-(2-ethylhexoxymethyl)heptane has a molecular weight of 242.45 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxymethyl)heptane is sourced from PubChem (CID 25010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).