methyl (Z)-2-methyl-6-oxohept-2-enoate

C9H14O3 — CID 11480688

IUPACmethyl (Z)-2-methyl-6-oxohept-2-enoate
SMILESCOC(=O)/C(C)=C\CCC(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h5H,4,6H2,1-3H3/b7-5-
InChIKeyKFXQBSMTQJSTDH-ALCCZGGFSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About methyl (Z)-2-methyl-6-oxohept-2-enoate

methyl (Z)-2-methyl-6-oxohept-2-enoate (PubChem CID 11480688) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (Z)-2-methyl-6-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-6-oxohept-2-enoate
PubChem CID11480688
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (Z)-2-methyl-6-oxohept-2-enoate
SMILESCOC(=O)/C(C)=C\CCC(C)=O
InChIInChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h5H,4,6H2,1-3H3/b7-5-
InChIKeyKFXQBSMTQJSTDH-ALCCZGGFSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-methyl-6-oxohept-2-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

methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
methyl 5-amino-2-methylpent-2-enoate
CID 57069789
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
methyl 2-methyloct-2-enoate
CID 71403822
2-methyl-6-oxohept-2-enoic acid
CID 85419897
methyl 7-amino-2-methylhept-2-enoate
CID 86161223
dimethyl (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenedioate
CID 58913835
dimethyl (E)-2-methyl-8-oxoundec-2-enedioate
CID 102516391

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-6-oxohept-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-6-oxohept-2-enoate (CID 11480688) is methyl (Z)-2-methyl-6-oxohept-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-6-oxohept-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-6-oxohept-2-enoate is COC(=O)/C(C)=C\CCC(C)=O.
What is the InChIKey of methyl (Z)-2-methyl-6-oxohept-2-enoate?
The InChIKey is KFXQBSMTQJSTDH-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(11)12-3)5-4-6-8(2)10/h5H,4,6H2,1-3H3/b7-5-.
What are the key properties of methyl (Z)-2-methyl-6-oxohept-2-enoate?
methyl (Z)-2-methyl-6-oxohept-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-6-oxohept-2-enoate is sourced from PubChem (CID 11480688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).