ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate

C14H20O5 — CID 10539826

IUPACethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
SMILESC#CC(CCC(C)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C14H20O5/c1-6-12(19-11(4)16)8-9-14(5,10(3)15)13(17)18-7-2/h1,12H,7-9H2,2-5H3
InChIKeyWKTZJQMPWOXFEO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.49
Rot. Bonds7

About ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate

ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate (PubChem CID 10539826) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
PubChem CID10539826
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
SMILESC#CC(CCC(C)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C14H20O5/c1-6-12(19-11(4)16)8-9-14(5,10(3)15)13(17)18-7-2/h1,12H,7-9H2,2-5H3
InChIKeyWKTZJQMPWOXFEO-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
ethyl 2-acetyl-2-methylhept-4-ynoate
CID 86093769
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
CID 11288395
ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
CID 11266450
ethyl oct-1-yn-3-yl carbonate
CID 15190953
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
CID 10495014
diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
CID 122659951
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate?
The IUPAC name of ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate (CID 10539826) is ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate.
What is the SMILES notation for ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate?
The canonical SMILES for ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate is C#CC(CCC(C)(C(C)=O)C(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate?
The InChIKey is WKTZJQMPWOXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-6-12(19-11(4)16)8-9-14(5,10(3)15)13(17)18-7-2/h1,12H,7-9H2,2-5H3.
What are the key properties of ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate?
ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate has a molecular weight of 268.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate is sourced from PubChem (CID 10539826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).