ethyl 2-acetyl-2-methylhept-4-ynoate

C12H18O3 — CID 86093769

IUPACethyl 2-acetyl-2-methylhept-4-ynoate
SMILESCCC#CCC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h5-6,9H2,1-4H3
InChIKeyGAKISUOOXAOJHY-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.95
Rot. Bonds4

About ethyl 2-acetyl-2-methylhept-4-ynoate

ethyl 2-acetyl-2-methylhept-4-ynoate (PubChem CID 86093769) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-acetyl-2-methylhept-4-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-methylhept-4-ynoate
PubChem CID86093769
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-acetyl-2-methylhept-4-ynoate
SMILESCCC#CCC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h5-6,9H2,1-4H3
InChIKeyGAKISUOOXAOJHY-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
CID 11288395
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
CID 10539826
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
CID 11266450
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-methylhept-4-ynoate?
The IUPAC name of ethyl 2-acetyl-2-methylhept-4-ynoate (CID 86093769) is ethyl 2-acetyl-2-methylhept-4-ynoate.
What is the SMILES notation for ethyl 2-acetyl-2-methylhept-4-ynoate?
The canonical SMILES for ethyl 2-acetyl-2-methylhept-4-ynoate is CCC#CCC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-methylhept-4-ynoate?
The InChIKey is GAKISUOOXAOJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h5-6,9H2,1-4H3.
What are the key properties of ethyl 2-acetyl-2-methylhept-4-ynoate?
ethyl 2-acetyl-2-methylhept-4-ynoate has a molecular weight of 210.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-methylhept-4-ynoate is sourced from PubChem (CID 86093769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).