3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane

C19H40O2 — CID 11781575

IUPAC3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane
SMILESCCCCC(CC)COC(C)(C)OCC(CC)CCCC
InChIInChI=1S/C19H40O2/c1-7-11-13-17(9-3)15-20-19(5,6)21-16-18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3
InChIKeyDQMIMDYVLMHBJZ-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.19
Rot. Bonds14

About 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane

3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane (PubChem CID 11781575) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane.

Molecular Properties

Compound Name3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane
PubChem CID11781575
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane
SMILESCCCCC(CC)COC(C)(C)OCC(CC)CCCC
InChIInChI=1S/C19H40O2/c1-7-11-13-17(9-3)15-20-19(5,6)21-16-18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3
InChIKeyDQMIMDYVLMHBJZ-UHFFFAOYSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane?
The IUPAC name of 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane (CID 11781575) is 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane.
What is the SMILES notation for 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane?
The canonical SMILES for 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane is CCCCC(CC)COC(C)(C)OCC(CC)CCCC.
What is the InChIKey of 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane?
The InChIKey is DQMIMDYVLMHBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-7-11-13-17(9-3)15-20-19(5,6)21-16-18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3.
What are the key properties of 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane?
3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane has a molecular weight of 300.53 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylhexoxy)propan-2-yloxymethyl]heptane is sourced from PubChem (CID 11781575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).