5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal

C17H28O2 — CID 71324889

IUPAC5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCCOC(C=C(C)CCC=C(C)C)CC(C)=CC=O
InChIInChI=1S/C17H28O2/c1-6-19-17(13-16(5)10-11-18)12-15(4)9-7-8-14(2)3/h8,10-12,17H,6-7,9,13H2,1-5H3
InChIKeyRQAFAQPAPKZQPL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.62
Rot. Bonds9

About 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal

5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal (PubChem CID 71324889) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
PubChem CID71324889
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
SMILESCCOC(C=C(C)CCC=C(C)C)CC(C)=CC=O
InChIInChI=1S/C17H28O2/c1-6-19-17(13-16(5)10-11-18)12-15(4)9-7-8-14(2)3/h8,10-12,17H,6-7,9,13H2,1-5H3
InChIKeyRQAFAQPAPKZQPL-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(2E,10E)-5-methoxy-3,7,9,11,15-pentamethylhexadeca-2,6,10,14-tetraenal;molecular iodine
CID 91156191
3,7-dimethylocta-2,6-dienal
CID 8843
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
CID 175955047
CID 175955047
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
CID 173288513
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
(2E,6E)-3,6,8,11-tetramethyldodeca-2,6,10-trienal
CID 139299568

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The IUPAC name of 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal (CID 71324889) is 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal.
What is the SMILES notation for 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The canonical SMILES for 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal is CCOC(C=C(C)CCC=C(C)C)CC(C)=CC=O.
What is the InChIKey of 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
The InChIKey is RQAFAQPAPKZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-19-17(13-16(5)10-11-18)12-15(4)9-7-8-14(2)3/h8,10-12,17H,6-7,9,13H2,1-5H3.
What are the key properties of 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal?
5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal has a molecular weight of 264.41 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 71324889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).