(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal

C12H18O3 — CID 59086601

IUPAC(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal
SMILESCOC(OC)/C(C)=C/C=C/C=C(\C)C=O
InChIInChI=1S/C12H18O3/c1-10(9-13)7-5-6-8-11(2)12(14-3)15-4/h5-9,12H,1-4H3/b6-5+,10-7+,11-8+
InChIKeyKGMIJXPGPIFTCU-CQBDNMEGSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds6

About (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal

(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal (PubChem CID 59086601) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal
PubChem CID59086601
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal
SMILESCOC(OC)/C(C)=C/C=C/C=C(\C)C=O
InChIInChI=1S/C12H18O3/c1-10(9-13)7-5-6-8-11(2)12(14-3)15-4/h5-9,12H,1-4H3/b6-5+,10-7+,11-8+
InChIKeyKGMIJXPGPIFTCU-CQBDNMEGSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E)-1,1,8,8-tetramethoxy-2,7-dimethylocta-2,4,6-triene
CID 10753573
8-methoxy-2,7-dimethyldeca-2,4,6-trienal
CID 175845781
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
CID 10975976
(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 158860721
(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555
(E)-4,4-dimethoxy-3-methylbut-2-enal
CID 11829567
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
2,6-dimethylhepta-2,4-dienal
CID 171535580
(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
CID 170108495
4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol
CID 74835222
2,6,11,15-tetramethylhexadeca-2,4,6,10,12,14-hexaen-8-ynedial
CID 76625907
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal (CID 59086601) is (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal is COC(OC)/C(C)=C/C=C/C=C(\C)C=O.
What is the InChIKey of (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal?
The InChIKey is KGMIJXPGPIFTCU-CQBDNMEGSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(9-13)7-5-6-8-11(2)12(14-3)15-4/h5-9,12H,1-4H3/b6-5+,10-7+,11-8+.
What are the key properties of (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal?
(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal has a molecular weight of 210.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal is sourced from PubChem (CID 59086601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).