methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate

C15H18O3 — CID 102353211

IUPACmethyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O
InChIInChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+
InChIKeyMDXPQYRVTKKYEX-BWKOTIHCSA-N
MW246.31 g/mol
LogP2.92
Rot. Bonds6

About methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate

methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate (PubChem CID 102353211) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
PubChem CID102353211
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O
InChIInChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+
InChIKeyMDXPQYRVTKKYEX-BWKOTIHCSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate with MolForge

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Launch Full Analysis

Related Compounds

(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
CID 162916970
4-methylocta-2,4,6-trienedial
CID 74956406
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
CID 15285539
1-O-methyl 20-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 100984914
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
(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
CID 160615105
CID 160615105
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
CID 135011954

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate (CID 102353211) is methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate is COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O.
What is the InChIKey of methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The InChIKey is MDXPQYRVTKKYEX-BWKOTIHCSA-N. The full InChI is InChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+.
What are the key properties of methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate has a molecular weight of 246.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 102353211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).