methyl 2-acetyl-4-methylideneheptanoate

C11H18O3 — CID 14194541

IUPACmethyl 2-acetyl-4-methylideneheptanoate
SMILESC=C(CCC)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-8(2)7-10(9(3)12)11(13)14-4/h10H,2,5-7H2,1,3-4H3
InChIKeyXIQVPFLVNNHYSO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-acetyl-4-methylideneheptanoate

methyl 2-acetyl-4-methylideneheptanoate (PubChem CID 14194541) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-acetyl-4-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-methylideneheptanoate
PubChem CID14194541
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-acetyl-4-methylideneheptanoate
SMILESC=C(CCC)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-8(2)7-10(9(3)12)11(13)14-4/h10H,2,5-7H2,1,3-4H3
InChIKeyXIQVPFLVNNHYSO-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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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Related Compounds

dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
methyl 2-acetyloctadecanoate
CID 88766742
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
CID 165483450
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
methyl 2-acetylpent-4-ynoate
CID 10725563
diethyl 2-[(Z)-4-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11391525
ethyl 2-acetyl-4-oxononanoate
CID 175253586
methyl 2-ethyl-3-methoxyiminohexanoate
CID 71408664
3-methylidenehexanoic acid
CID 13159263
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-methylideneheptanoate?
The IUPAC name of methyl 2-acetyl-4-methylideneheptanoate (CID 14194541) is methyl 2-acetyl-4-methylideneheptanoate.
What is the SMILES notation for methyl 2-acetyl-4-methylideneheptanoate?
The canonical SMILES for methyl 2-acetyl-4-methylideneheptanoate is C=C(CCC)CC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-4-methylideneheptanoate?
The InChIKey is XIQVPFLVNNHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-8(2)7-10(9(3)12)11(13)14-4/h10H,2,5-7H2,1,3-4H3.
What are the key properties of methyl 2-acetyl-4-methylideneheptanoate?
methyl 2-acetyl-4-methylideneheptanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-methylideneheptanoate is sourced from PubChem (CID 14194541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).