(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid

C8H12O4 — CID 14931059

IUPAC(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
SMILESCOC(=O)C(C)C/C=C/C(=O)O
InChIInChI=1S/C8H12O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyUSRKASMKMQWKKZ-HWKANZROSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds4

About (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid

(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid (PubChem CID 14931059) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
PubChem CID14931059
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
SMILESCOC(=O)C(C)C/C=C/C(=O)O
InChIInChI=1S/C8H12O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+
InChIKeyUSRKASMKMQWKKZ-HWKANZROSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-6-methoxy-5-methyl-6-oxohex-2-enoic 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

methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
methyl 5-chloro-2-methylpent-4-enoate
CID 123627681
(E,5S)-5-aminohex-2-enoic acid
CID 55284274
8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
CID 174694127
5,6,7-trimethyloct-2-enoic acid
CID 173271852
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
CID 103267449
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300

Frequently Asked Questions

What is the IUPAC name of (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid?
The IUPAC name of (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid (CID 14931059) is (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid is COC(=O)C(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid?
The InChIKey is USRKASMKMQWKKZ-HWKANZROSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(8(11)12-2)4-3-5-7(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+.
What are the key properties of (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid?
(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 14931059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).