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

C15H18O3 — CID 15407095

IUPACmethyl (2E,4Z,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-HGWFUOHVSA-N
MW246.31 g/mol
LogP2.92
Rot. Bonds6

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

methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate (PubChem CID 15407095) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
PubChem CID15407095
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (2E,4Z,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-HGWFUOHVSA-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,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate (CID 15407095) is methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl (2E,4Z,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,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
The InChIKey is MDXPQYRVTKKYEX-HGWFUOHVSA-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,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate?
methyl (2E,4Z,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,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 15407095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).