1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal

C23H42O4 — CID 173348552

IUPAC1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCC(C)=CCCC(C)=CCCC(C)=CC=O.CCOC(C)OC(C)OCC
InChIInChI=1S/C15H24O.C8H18O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-9-7(3)11-8(4)10-6-2/h7,9,11-12H,5-6,8,10H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyUIMQABOCJYBSHY-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.37
Rot. Bonds13

About 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal

1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 173348552) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID173348552
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCC(C)=CCCC(C)=CCCC(C)=CC=O.CCOC(C)OC(C)OCC
InChIInChI=1S/C15H24O.C8H18O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-9-7(3)11-8(4)10-6-2/h7,9,11-12H,5-6,8,10H2,1-4H3;7-8H,5-6H2,1-4H3
InChIKeyUIMQABOCJYBSHY-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal (CID 173348552) is 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal is CC(C)=CCCC(C)=CCCC(C)=CC=O.CCOC(C)OC(C)OCC.
What is the InChIKey of 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is UIMQABOCJYBSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C8H18O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16;1-5-9-7(3)11-8(4)10-6-2/h7,9,11-12H,5-6,8,10H2,1-4H3;7-8H,5-6H2,1-4H3.
What are the key properties of 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal?
1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal has a molecular weight of 382.59 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 173348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).