2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid

C14H18O6 — CID 174421839

IUPAC2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid
SMILESC=CC(=O)OCOC(=O)C=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-4-12(15)19-9-20-13(16)8-10(2)6-5-7-11(3)14(17)18/h4,7-8H,1,5-6,9H2,2-3H3,(H,17,18)
InChIKeyFOSDXVCNWIKYPX-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.97
Rot. Bonds8

About 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid

2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid (PubChem CID 174421839) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid.

Molecular Properties

Compound Name2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid
PubChem CID174421839
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid
SMILESC=CC(=O)OCOC(=O)C=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-4-12(15)19-9-20-13(16)8-10(2)6-5-7-11(3)14(17)18/h4,7-8H,1,5-6,9H2,2-3H3,(H,17,18)
InChIKeyFOSDXVCNWIKYPX-UHFFFAOYSA-N
XLogP1.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-oxohept-2-enoic acid
CID 85419897
5-hydroxy-2-methylpent-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 173421757
2-(diethylamino)ethyl prop-2-enoate;5-(diethylamino)-2-methylpent-2-enoic acid
CID 175959487
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
2,6-dimethylocta-2,6-dienyl prop-2-enoate
CID 54293274
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
CID 173463345
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid?
The IUPAC name of 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid (CID 174421839) is 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid.
What is the SMILES notation for 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid?
The canonical SMILES for 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid is C=CC(=O)OCOC(=O)C=C(C)CCC=C(C)C(=O)O.
What is the InChIKey of 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid?
The InChIKey is FOSDXVCNWIKYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-12(15)19-9-20-13(16)8-10(2)6-5-7-11(3)14(17)18/h4,7-8H,1,5-6,9H2,2-3H3,(H,17,18).
What are the key properties of 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid?
2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-8-oxo-8-(prop-2-enoyloxymethoxy)octa-2,6-dienoic acid is sourced from PubChem (CID 174421839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).