3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane

C22H44O3 — CID 150545142

IUPAC3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane
SMILESCCCCCCCCC(CCOC=C(C)C)C(CC)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-7-11-12-13-14-15-16-21(17-18-23-19-20(5)6)22(8-2,24-9-3)25-10-4/h19,21H,7-18H2,1-6H3
InChIKeyIGRZYDYMFQCFRJ-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.86
Rot. Bonds17

About 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane

3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane (PubChem CID 150545142) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane.

Molecular Properties

Compound Name3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane
PubChem CID150545142
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane
SMILESCCCCCCCCC(CCOC=C(C)C)C(CC)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-7-11-12-13-14-15-16-21(17-18-23-19-20(5)6)22(8-2,24-9-3)25-10-4/h19,21H,7-18H2,1-6H3
InChIKeyIGRZYDYMFQCFRJ-UHFFFAOYSA-N
XLogP6.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane?
The IUPAC name of 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane (CID 150545142) is 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane.
What is the SMILES notation for 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane?
The canonical SMILES for 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane is CCCCCCCCC(CCOC=C(C)C)C(CC)(OCC)OCC.
What is the InChIKey of 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane?
The InChIKey is IGRZYDYMFQCFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-7-11-12-13-14-15-16-21(17-18-23-19-20(5)6)22(8-2,24-9-3)25-10-4/h19,21H,7-18H2,1-6H3.
What are the key properties of 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane?
3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane has a molecular weight of 356.59 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-4-[2-(2-methylprop-1-enoxy)ethyl]dodecane is sourced from PubChem (CID 150545142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).