methyl 4,6-dimethyl-3-oxohept-6-enoate

C10H16O3 — CID 14289181

IUPACmethyl 4,6-dimethyl-3-oxohept-6-enoate
SMILESC=C(C)CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-7(2)5-8(3)9(11)6-10(12)13-4/h8H,1,5-6H2,2-4H3
InChIKeyWNRCWMURJZGCRG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About methyl 4,6-dimethyl-3-oxohept-6-enoate

methyl 4,6-dimethyl-3-oxohept-6-enoate (PubChem CID 14289181) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 4,6-dimethyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-3-oxohept-6-enoate
PubChem CID14289181
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 4,6-dimethyl-3-oxohept-6-enoate
SMILESC=C(C)CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-7(2)5-8(3)9(11)6-10(12)13-4/h8H,1,5-6H2,2-4H3
InChIKeyWNRCWMURJZGCRG-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethyl-3-oxohept-6-enoate?
The IUPAC name of methyl 4,6-dimethyl-3-oxohept-6-enoate (CID 14289181) is methyl 4,6-dimethyl-3-oxohept-6-enoate.
What is the SMILES notation for methyl 4,6-dimethyl-3-oxohept-6-enoate?
The canonical SMILES for methyl 4,6-dimethyl-3-oxohept-6-enoate is C=C(C)CC(C)C(=O)CC(=O)OC.
What is the InChIKey of methyl 4,6-dimethyl-3-oxohept-6-enoate?
The InChIKey is WNRCWMURJZGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)5-8(3)9(11)6-10(12)13-4/h8H,1,5-6H2,2-4H3.
What are the key properties of methyl 4,6-dimethyl-3-oxohept-6-enoate?
methyl 4,6-dimethyl-3-oxohept-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-3-oxohept-6-enoate is sourced from PubChem (CID 14289181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).