(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial

C10H12O2 — CID 10975976

IUPAC(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
SMILES[13CH3]/[13C]([13CH]=O)=[13CH]\[13CH]=[13CH]\[13CH]=[13C](/[13CH3])[13CH]=O
InChIInChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKeyAYODHZHFDRRQEZ-NETRUNDOSA-N
MW174.13 g/mol
LogP1.83
Rot. Bonds4

About (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial

(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial (PubChem CID 10975976) has the molecular formula C10H12O2 and a molecular weight of 174.13 g/mol. Its IUPAC name is (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial.

Molecular Properties

Compound Name(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
PubChem CID10975976
Molecular FormulaC10H12O2
Molecular Weight174.13 g/mol
Exact Mass174.12
IUPAC Name(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
SMILES[13CH3]/[13C]([13CH]=O)=[13CH]\[13CH]=[13CH]\[13CH]=[13C](/[13CH3])[13CH]=O
InChIInChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKeyAYODHZHFDRRQEZ-NETRUNDOSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 158860721
(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,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial?
The IUPAC name of (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial (CID 10975976) is (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial.
What is the SMILES notation for (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial?
The canonical SMILES for (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial is [13CH3]/[13C]([13CH]=O)=[13CH]\[13CH]=[13CH]\[13CH]=[13C](/[13CH3])[13CH]=O.
What is the InChIKey of (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial?
The InChIKey is AYODHZHFDRRQEZ-NETRUNDOSA-N. The full InChI is InChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1.
What are the key properties of (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial?
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial has a molecular weight of 174.13 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial is sourced from PubChem (CID 10975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).