diethynyl 2-ethenylpropanedioate

C9H6O4 — CID 88599686

IUPACdiethynyl 2-ethenylpropanedioate
SMILESC#COC(=O)C(C=C)C(=O)OC#C
InChIInChI=1S/C9H6O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h2-4,7H,1H2
InChIKeyLDHAINLVNJGXFT-UHFFFAOYSA-N
MW178.14 g/mol
LogP0.06
Rot. Bonds3

About diethynyl 2-ethenylpropanedioate

diethynyl 2-ethenylpropanedioate (PubChem CID 88599686) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is diethynyl 2-ethenylpropanedioate.

Molecular Properties

Compound Namediethynyl 2-ethenylpropanedioate
PubChem CID88599686
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Namediethynyl 2-ethenylpropanedioate
SMILESC#COC(=O)C(C=C)C(=O)OC#C
InChIInChI=1S/C9H6O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h2-4,7H,1H2
InChIKeyLDHAINLVNJGXFT-UHFFFAOYSA-N
XLogP0.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;ethynyl hydrogen carbonate
CID 118039781
diethynyl 2-(2-oxopropyl)propanedioate
CID 130210063
ethynyl prop-2-ynoate
CID 57081493
penta-1,4-dien-3-yl 2-oxoacetate
CID 54056796
1-O-ethyl 3-O-ethynyl 2-nitropropanedioate
CID 140966174
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
prop-2-enyl (Z)-3-bromoprop-2-enoate
CID 14906233
N-ethoxy-2-methylbut-3-enamide
CID 143446399
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
hex-5-en-3-ynyl (E)-pent-2-en-4-ynoate
CID 101186906

Frequently Asked Questions

What is the IUPAC name of diethynyl 2-ethenylpropanedioate?
The IUPAC name of diethynyl 2-ethenylpropanedioate (CID 88599686) is diethynyl 2-ethenylpropanedioate.
What is the SMILES notation for diethynyl 2-ethenylpropanedioate?
The canonical SMILES for diethynyl 2-ethenylpropanedioate is C#COC(=O)C(C=C)C(=O)OC#C.
What is the InChIKey of diethynyl 2-ethenylpropanedioate?
The InChIKey is LDHAINLVNJGXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h2-4,7H,1H2.
What are the key properties of diethynyl 2-ethenylpropanedioate?
diethynyl 2-ethenylpropanedioate has a molecular weight of 178.14 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethynyl 2-ethenylpropanedioate is sourced from PubChem (CID 88599686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).