methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate

C11H18O3 — CID 131856210

IUPACmethyl (3R)-3,7-dimethyl-2-oxooct-6-enoate
SMILESCOC(=O)C(=O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)6-5-7-9(3)10(12)11(13)14-4/h6,9H,5,7H2,1-4H3/t9-/m1/s1
InChIKeyMCZUXXWFSOSDTE-SECBINFHSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate

methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate (PubChem CID 131856210) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (3R)-3,7-dimethyl-2-oxooct-6-enoate
PubChem CID131856210
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (3R)-3,7-dimethyl-2-oxooct-6-enoate
SMILESCOC(=O)C(=O)[C@H](C)CCC=C(C)C
InChIInChI=1S/C11H18O3/c1-8(2)6-5-7-9(3)10(12)11(13)14-4/h6,9H,5,7H2,1-4H3/t9-/m1/s1
InChIKeyMCZUXXWFSOSDTE-SECBINFHSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate?
The IUPAC name of methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate (CID 131856210) is methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate.
What is the SMILES notation for methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate?
The canonical SMILES for methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate is COC(=O)C(=O)[C@H](C)CCC=C(C)C.
What is the InChIKey of methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate?
The InChIKey is MCZUXXWFSOSDTE-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)6-5-7-9(3)10(12)11(13)14-4/h6,9H,5,7H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate?
methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3,7-dimethyl-2-oxooct-6-enoate is sourced from PubChem (CID 131856210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).