3-[1-(2-ethylhexoxy)ethoxymethyl]heptane

C18H38O2 — CID 12573395

IUPAC3-[1-(2-ethylhexoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COC(C)OCC(CC)CCCC
InChIInChI=1S/C18H38O2/c1-6-10-12-17(8-3)14-19-16(5)20-15-18(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyJKBJZYNVCPNBKM-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.80
Rot. Bonds14

About 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane

3-[1-(2-ethylhexoxy)ethoxymethyl]heptane (PubChem CID 12573395) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane.

Molecular Properties

Compound Name3-[1-(2-ethylhexoxy)ethoxymethyl]heptane
PubChem CID12573395
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name3-[1-(2-ethylhexoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COC(C)OCC(CC)CCCC
InChIInChI=1S/C18H38O2/c1-6-10-12-17(8-3)14-19-16(5)20-15-18(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyJKBJZYNVCPNBKM-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane?
The IUPAC name of 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane (CID 12573395) is 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane.
What is the SMILES notation for 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane?
The canonical SMILES for 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane is CCCCC(CC)COC(C)OCC(CC)CCCC.
What is the InChIKey of 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane?
The InChIKey is JKBJZYNVCPNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-6-10-12-17(8-3)14-19-16(5)20-15-18(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3.
What are the key properties of 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane?
3-[1-(2-ethylhexoxy)ethoxymethyl]heptane has a molecular weight of 286.50 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylhexoxy)ethoxymethyl]heptane is sourced from PubChem (CID 12573395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).