dimethyl 2-but-2-ynylidenepropanedioate

C9H10O4 — CID 162368563

IUPACdimethyl 2-but-2-ynylidenepropanedioate
SMILESCC#CC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H10O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,1-3H3
InChIKeyRBZWVXVVVTZAAX-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds2

About dimethyl 2-but-2-ynylidenepropanedioate

dimethyl 2-but-2-ynylidenepropanedioate (PubChem CID 162368563) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is dimethyl 2-but-2-ynylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynylidenepropanedioate
PubChem CID162368563
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namedimethyl 2-but-2-ynylidenepropanedioate
SMILESCC#CC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H10O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,1-3H3
InChIKeyRBZWVXVVVTZAAX-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11120
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dimethyl oxalate;hydrochloride
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2-methylhex-2-en-4-ynamide
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methyl 2-methylidenepent-3-ynoate
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(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
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methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
dimethyl 2-(hydroxymethoxymethylidene)propanedioate
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dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
2-[(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)amino]acetic acid
CID 151100628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynylidenepropanedioate?
The IUPAC name of dimethyl 2-but-2-ynylidenepropanedioate (CID 162368563) is dimethyl 2-but-2-ynylidenepropanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynylidenepropanedioate?
The canonical SMILES for dimethyl 2-but-2-ynylidenepropanedioate is CC#CC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynylidenepropanedioate?
The InChIKey is RBZWVXVVVTZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h6H,1-3H3.
What are the key properties of dimethyl 2-but-2-ynylidenepropanedioate?
dimethyl 2-but-2-ynylidenepropanedioate has a molecular weight of 182.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynylidenepropanedioate is sourced from PubChem (CID 162368563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).