(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial

C20H24O4 — CID 158860721

IUPAC(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
SMILESC/C(C=O)=C/C=C/C=C(/C)C=O.C/C(C=O)=C/C=C/C=C(\C)C=O
InChIInChI=1S/2C10H12O2/c2*1-9(7-11)5-3-4-6-10(2)8-12/h2*3-8H,1-2H3/b4-3+,9-5-,10-6+;4-3+,9-5-,10-6-
InChIKeyJAPRZEZUQQPDET-BMXQNDOJSA-N
MW328.41 g/mol
LogP3.67
Rot. Bonds8

About (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial

(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial (PubChem CID 158860721) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial.

Molecular Properties

Compound Name(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
PubChem CID158860721
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
SMILESC/C(C=O)=C/C=C/C=C(/C)C=O.C/C(C=O)=C/C=C/C=C(\C)C=O
InChIInChI=1S/2C10H12O2/c2*1-9(7-11)5-3-4-6-10(2)8-12/h2*3-8H,1-2H3/b4-3+,9-5-,10-6+;4-3+,9-5-,10-6-
InChIKeyJAPRZEZUQQPDET-BMXQNDOJSA-N
XLogP3.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555
(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,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,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal
CID 59086601
(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
CID 170108495
2,6,11,15-tetramethylhexadeca-2,4,6,10,12,14-hexaen-8-ynedial
CID 76625907
8-methoxy-2,7-dimethyldeca-2,4,6-trienal
CID 175845781
4-methylocta-2,4,6-trienedial
CID 74956406
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
3-hydroxy-2-methylprop-2-enal
CID 3036625
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial?
The IUPAC name of (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial (CID 158860721) is (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial.
What is the SMILES notation for (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial?
The canonical SMILES for (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial is C/C(C=O)=C/C=C/C=C(/C)C=O.C/C(C=O)=C/C=C/C=C(\C)C=O.
What is the InChIKey of (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial?
The InChIKey is JAPRZEZUQQPDET-BMXQNDOJSA-N. The full InChI is InChI=1S/2C10H12O2/c2*1-9(7-11)5-3-4-6-10(2)8-12/h2*3-8H,1-2H3/b4-3+,9-5-,10-6+;4-3+,9-5-,10-6-.
What are the key properties of (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial?
(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial has a molecular weight of 328.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial is sourced from PubChem (CID 158860721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).