(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal

C19H32O3 — CID 23338790

IUPAC(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCCOC(C=C(C)C)C/C(C)=C/C(C/C(C)=C/C=O)OCC
InChIInChI=1S/C19H32O3/c1-7-21-18(11-15(3)4)13-17(6)14-19(22-8-2)12-16(5)9-10-20/h9-11,14,18-19H,7-8,12-13H2,1-6H3/b16-9+,17-14+
InChIKeyKLLQAVLVYREINF-LLYMPXGKSA-N
MW308.46 g/mol
LogP4.63
Rot. Bonds11

About (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal

(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 23338790) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID23338790
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCCOC(C=C(C)C)C/C(C)=C/C(C/C(C)=C/C=O)OCC
InChIInChI=1S/C19H32O3/c1-7-21-18(11-15(3)4)13-17(6)14-19(22-8-2)12-16(5)9-10-20/h9-11,14,18-19H,7-8,12-13H2,1-6H3/b16-9+,17-14+
InChIKeyKLLQAVLVYREINF-LLYMPXGKSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal (CID 23338790) is (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal is CCOC(C=C(C)C)C/C(C)=C/C(C/C(C)=C/C=O)OCC.
What is the InChIKey of (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is KLLQAVLVYREINF-LLYMPXGKSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-21-18(11-15(3)4)13-17(6)14-19(22-8-2)12-16(5)9-10-20/h9-11,14,18-19H,7-8,12-13H2,1-6H3/b16-9+,17-14+.
What are the key properties of (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal has a molecular weight of 308.46 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 23338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).