4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate

C10H12O5 — CID 10751006

IUPAC4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
SMILESC#CCOC(=O)C(CC(=O)OC)C(C)=O
InChIInChI=1S/C10H12O5/c1-4-5-15-10(13)8(7(2)11)6-9(12)14-3/h1,8H,5-6H2,2-3H3
InChIKeyJBBTWIVDENVXHX-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.07
Rot. Bonds5

About 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate

4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate (PubChem CID 10751006) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
PubChem CID10751006
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
SMILESC#CCOC(=O)C(CC(=O)OC)C(C)=O
InChIInChI=1S/C10H12O5/c1-4-5-15-10(13)8(7(2)11)6-9(12)14-3/h1,8H,5-6H2,2-3H3
InChIKeyJBBTWIVDENVXHX-UHFFFAOYSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.07
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

methyl 2-acetylpent-4-ynoate
CID 10725563
bis(prop-2-ynyl) 2-methoxypropanedioate
CID 88550340
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
prop-2-ynyl (2R)-2-methoxycarbonyloxypropanoate
CID 88616849
prop-2-ynyl 2-methoxycarbonyloxypropanoate
CID 88549091
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 87164719
prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
CID 13314992
prop-2-ynyl 2-acetamidoacetate
CID 131210561
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate?
The IUPAC name of 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate (CID 10751006) is 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate?
The canonical SMILES for 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate is C#CCOC(=O)C(CC(=O)OC)C(C)=O.
What is the InChIKey of 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate?
The InChIKey is JBBTWIVDENVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-5-15-10(13)8(7(2)11)6-9(12)14-3/h1,8H,5-6H2,2-3H3.
What are the key properties of 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate?
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate has a molecular weight of 212.20 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate is sourced from PubChem (CID 10751006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).