4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one

C9H10O4 — CID 10797531

IUPAC4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#C[13CH3])C1=O
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/i1+1
InChIKeyLHXPDSJTXXKULA-OUBTZVSYSA-N
MW183.17 g/mol
LogP-0.17
Rot. Bonds2

About 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one (PubChem CID 10797531) has the molecular formula C9H10O4 and a molecular weight of 183.17 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one
PubChem CID10797531
Molecular FormulaC9H10O4
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#C[13CH3])C1=O
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/i1+1
InChIKeyLHXPDSJTXXKULA-OUBTZVSYSA-N
XLogP-0.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one (CID 10797531) is 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one is COC1=C(OC)C(O)(C#C[13CH3])C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is LHXPDSJTXXKULA-OUBTZVSYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/i1+1.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 183.17 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 10797531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).