3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane

C22H42O2 — CID 91070458

IUPAC3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane
SMILESCCCCC(CC)COCC=CC=CCOCC(CC)CCCC
InChIInChI=1S/C22H42O2/c1-5-9-15-21(7-3)19-23-17-13-11-12-14-18-24-20-22(8-4)16-10-6-2/h11-14,21-22H,5-10,15-20H2,1-4H3
InChIKeyGJEVDPQBDHUSCA-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.56
Rot. Bonds17

About 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane

3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane (PubChem CID 91070458) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane.

Molecular Properties

Compound Name3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane
PubChem CID91070458
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane
SMILESCCCCC(CC)COCC=CC=CCOCC(CC)CCCC
InChIInChI=1S/C22H42O2/c1-5-9-15-21(7-3)19-23-17-13-11-12-14-18-24-20-22(8-4)16-10-6-2/h11-14,21-22H,5-10,15-20H2,1-4H3
InChIKeyGJEVDPQBDHUSCA-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]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-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane?
The IUPAC name of 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane (CID 91070458) is 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane.
What is the SMILES notation for 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane?
The canonical SMILES for 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane is CCCCC(CC)COCC=CC=CCOCC(CC)CCCC.
What is the InChIKey of 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane?
The InChIKey is GJEVDPQBDHUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-9-15-21(7-3)19-23-17-13-11-12-14-18-24-20-22(8-4)16-10-6-2/h11-14,21-22H,5-10,15-20H2,1-4H3.
What are the key properties of 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane?
3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane has a molecular weight of 338.58 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethylhexoxy)hexa-2,4-dienoxymethyl]heptane is sourced from PubChem (CID 91070458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).