methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate

C15H22O3 — CID 135074046

IUPACmethyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/C[C@H]1CCC=C(C)C1=O
InChIInChI=1S/C15H22O3/c1-11(8-10-14(16)18-3)7-9-13-6-4-5-12(2)15(13)17/h5,7,13H,4,6,8-10H2,1-3H3/b11-7+/t13-/m1/s1
InChIKeyUOCMVVDHQMRTJA-SVTZGKHISA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds5

About methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate

methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate (PubChem CID 135074046) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate
PubChem CID135074046
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate
SMILESCOC(=O)CC/C(C)=C/C[C@H]1CCC=C(C)C1=O
InChIInChI=1S/C15H22O3/c1-11(8-10-14(16)18-3)7-9-13-6-4-5-12(2)15(13)17/h5,7,13H,4,6,8-10H2,1-3H3/b11-7+/t13-/m1/s1
InChIKeyUOCMVVDHQMRTJA-SVTZGKHISA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-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

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
3,7-Bisaboladiene-2,8-dione
CID 101289687
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 4-methyl-3-cyclohexene-1-carboxylate
CID 224855
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 135447
Curcuquinone
CID 10752054
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990562
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
methyl (Z)-7-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 10980505
Aspereusin E
CID 139590896
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate?
The IUPAC name of methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate (CID 135074046) is methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate.
What is the SMILES notation for methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate?
The canonical SMILES for methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate is COC(=O)CC/C(C)=C/C[C@H]1CCC=C(C)C1=O.
What is the InChIKey of methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate?
The InChIKey is UOCMVVDHQMRTJA-SVTZGKHISA-N. The full InChI is InChI=1S/C15H22O3/c1-11(8-10-14(16)18-3)7-9-13-6-4-5-12(2)15(13)17/h5,7,13H,4,6,8-10H2,1-3H3/b11-7+/t13-/m1/s1.
What are the key properties of methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate?
methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methyl-6-[(1R)-3-methyl-2-oxocyclohex-3-en-1-yl]hex-4-enoate is sourced from PubChem (CID 135074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).