methyl 4-acetyl-2-methylhept-6-enoate

C11H18O3 — CID 90360211

IUPACmethyl 4-acetyl-2-methylhept-6-enoate
SMILESC=CCC(CC(C)C(=O)OC)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-6-10(9(3)12)7-8(2)11(13)14-4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyXCOUXSHSVVIOPM-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds6

About methyl 4-acetyl-2-methylhept-6-enoate

methyl 4-acetyl-2-methylhept-6-enoate (PubChem CID 90360211) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 4-acetyl-2-methylhept-6-enoate.

Molecular Properties

Compound Namemethyl 4-acetyl-2-methylhept-6-enoate
PubChem CID90360211
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 4-acetyl-2-methylhept-6-enoate
SMILESC=CCC(CC(C)C(=O)OC)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-6-10(9(3)12)7-8(2)11(13)14-4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyXCOUXSHSVVIOPM-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-2-methylhept-6-enoate?
The IUPAC name of methyl 4-acetyl-2-methylhept-6-enoate (CID 90360211) is methyl 4-acetyl-2-methylhept-6-enoate.
What is the SMILES notation for methyl 4-acetyl-2-methylhept-6-enoate?
The canonical SMILES for methyl 4-acetyl-2-methylhept-6-enoate is C=CCC(CC(C)C(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-acetyl-2-methylhept-6-enoate?
The InChIKey is XCOUXSHSVVIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-10(9(3)12)7-8(2)11(13)14-4/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of methyl 4-acetyl-2-methylhept-6-enoate?
methyl 4-acetyl-2-methylhept-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-2-methylhept-6-enoate is sourced from PubChem (CID 90360211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).