methoxycarbonyl 4-methoxybut-2-ynoate

C7H8O5 — CID 22953007

IUPACmethoxycarbonyl 4-methoxybut-2-ynoate
SMILESCOCC#CC(=O)OC(=O)OC
InChIInChI=1S/C7H8O5/c1-10-5-3-4-6(8)12-7(9)11-2/h5H2,1-2H3
InChIKeyDYJVWLZEBXARRI-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.05
Rot. Bonds1

About methoxycarbonyl 4-methoxybut-2-ynoate

methoxycarbonyl 4-methoxybut-2-ynoate (PubChem CID 22953007) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methoxycarbonyl 4-methoxybut-2-ynoate.

Molecular Properties

Compound Namemethoxycarbonyl 4-methoxybut-2-ynoate
PubChem CID22953007
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethoxycarbonyl 4-methoxybut-2-ynoate
SMILESCOCC#CC(=O)OC(=O)OC
InChIInChI=1S/C7H8O5/c1-10-5-3-4-6(8)12-7(9)11-2/h5H2,1-2H3
InChIKeyDYJVWLZEBXARRI-UHFFFAOYSA-N
XLogP-0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methoxycarbonyl 4-methoxybut-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
4-bromobut-2-ynyl methyl carbonate
CID 10910712
methyl 11-methoxy-8-oxoundec-9-ynoate
CID 134836180
dimethyl nona-2,7-diynedioate
CID 11858703
2-methylpropyl 4-carbamoyloxybut-2-ynoate
CID 22165957
methanesulfonic acid;4-methoxybut-2-yn-1-ol
CID 71346842
(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium
CID 11096708
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
but-2-ynoyl 4-fluorobut-2-ynoate
CID 154976085
1-bromo-4-methoxybut-2-yne
CID 14293557
methoxycarbonyl methyl carbonate;triiodovanadium
CID 162163746
N-(3,3-dimethyl-1-phenylbutyl)-4-methoxybut-2-ynamide
CID 166243946

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 4-methoxybut-2-ynoate?
The IUPAC name of methoxycarbonyl 4-methoxybut-2-ynoate (CID 22953007) is methoxycarbonyl 4-methoxybut-2-ynoate.
What is the SMILES notation for methoxycarbonyl 4-methoxybut-2-ynoate?
The canonical SMILES for methoxycarbonyl 4-methoxybut-2-ynoate is COCC#CC(=O)OC(=O)OC.
What is the InChIKey of methoxycarbonyl 4-methoxybut-2-ynoate?
The InChIKey is DYJVWLZEBXARRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-10-5-3-4-6(8)12-7(9)11-2/h5H2,1-2H3.
What are the key properties of methoxycarbonyl 4-methoxybut-2-ynoate?
methoxycarbonyl 4-methoxybut-2-ynoate has a molecular weight of 172.14 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 4-methoxybut-2-ynoate is sourced from PubChem (CID 22953007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).