methyl (E,2R)-2-methyl-6-oxohept-4-enoate

C9H14O3 — CID 125475561

IUPACmethyl (E,2R)-2-methyl-6-oxohept-4-enoate
SMILESCOC(=O)[C@H](C)C/C=C/C(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m1/s1
InChIKeyUFJLHZMNOAILHA-PTYLAXBQSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds4

About methyl (E,2R)-2-methyl-6-oxohept-4-enoate

methyl (E,2R)-2-methyl-6-oxohept-4-enoate (PubChem CID 125475561) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (E,2R)-2-methyl-6-oxohept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-methyl-6-oxohept-4-enoate
PubChem CID125475561
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (E,2R)-2-methyl-6-oxohept-4-enoate
SMILESCOC(=O)[C@H](C)C/C=C/C(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m1/s1
InChIKeyUFJLHZMNOAILHA-PTYLAXBQSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E,2R)-2-methyl-6-oxohept-4-enoate 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

(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
CID 14931059
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
methyl 5-chloro-2-methylpent-4-enoate
CID 123627681
(E)-6-methylhept-3-en-2-one
CID 5462986
8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
CID 174694127
6,6-dihydroxyhex-3-en-2-one
CID 91384953
6,8-dimethylnon-3-en-2-one
CID 54414003
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
6-methylsulfonylhept-3-en-2-one
CID 57311743
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
2-methylpropyl 2-methylhex-4-enoate
CID 141352249

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-methyl-6-oxohept-4-enoate?
The IUPAC name of methyl (E,2R)-2-methyl-6-oxohept-4-enoate (CID 125475561) is methyl (E,2R)-2-methyl-6-oxohept-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-methyl-6-oxohept-4-enoate?
The canonical SMILES for methyl (E,2R)-2-methyl-6-oxohept-4-enoate is COC(=O)[C@H](C)C/C=C/C(C)=O.
What is the InChIKey of methyl (E,2R)-2-methyl-6-oxohept-4-enoate?
The InChIKey is UFJLHZMNOAILHA-PTYLAXBQSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m1/s1.
What are the key properties of methyl (E,2R)-2-methyl-6-oxohept-4-enoate?
methyl (E,2R)-2-methyl-6-oxohept-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-methyl-6-oxohept-4-enoate is sourced from PubChem (CID 125475561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).