ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate

C11H12O6 — CID 134892974

IUPACethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C11H12O6/c1-4-17-7(12)5-6-11(14)9(13)8(15-2)10(11)16-3/h14H,4H2,1-3H3
InChIKeyQUWWKXDEMHNTBT-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.63
Rot. Bonds3

About ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate

ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate (PubChem CID 134892974) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
PubChem CID134892974
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Nameethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C11H12O6/c1-4-17-7(12)5-6-11(14)9(13)8(15-2)10(11)16-3/h14H,4H2,1-3H3
InChIKeyQUWWKXDEMHNTBT-UHFFFAOYSA-N
XLogP-0.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 10749929
4-Hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14916192
4-Ethenyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 15208663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate (CID 134892974) is ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate is CCOC(=O)C#CC1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate?
The InChIKey is QUWWKXDEMHNTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-4-17-7(12)5-6-11(14)9(13)8(15-2)10(11)16-3/h14H,4H2,1-3H3.
What are the key properties of ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate?
ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate has a molecular weight of 240.21 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate is sourced from PubChem (CID 134892974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).