3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane

C22H42O2 — CID 57107894

IUPAC3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane
SMILESCCCCC(=COCCCCCCOC=C(CC)CCCC)CC
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/h19-20H,5-18H2,1-4H3
InChIKeyOYULZZJGOLNNOP-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.55
Rot. Bonds17

About 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane

3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane (PubChem CID 57107894) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane.

Molecular Properties

Compound Name3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane
PubChem CID57107894
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane
SMILESCCCCC(=COCCCCCCOC=C(CC)CCCC)CC
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/h19-20H,5-18H2,1-4H3
InChIKeyOYULZZJGOLNNOP-UHFFFAOYSA-N
XLogP7.55
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 ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane?
The IUPAC name of 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane (CID 57107894) is 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane.
What is the SMILES notation for 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane?
The canonical SMILES for 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane is CCCCC(=COCCCCCCOC=C(CC)CCCC)CC.
What is the InChIKey of 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane?
The InChIKey is OYULZZJGOLNNOP-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/h19-20H,5-18H2,1-4H3.
What are the key properties of 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane?
3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane has a molecular weight of 338.58 g/mol, XLogP of 7.55, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethylhex-1-enoxy)hexoxymethylidene]heptane is sourced from PubChem (CID 57107894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).