4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one

C9H10O4 — CID 10607531

IUPAC4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one
SMILESC[13C]#[13C]C1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/i4+1,5+1
InChIKeyLHXPDSJTXXKULA-MQIHXRCWSA-N
MW184.16 g/mol
LogP-0.17
Rot. Bonds2

About 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one (PubChem CID 10607531) has the molecular formula C9H10O4 and a molecular weight of 184.16 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one
PubChem CID10607531
Molecular FormulaC9H10O4
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one
SMILESC[13C]#[13C]C1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/i4+1,5+1
InChIKeyLHXPDSJTXXKULA-MQIHXRCWSA-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 ≤ 500184.16
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-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one (CID 10607531) is 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one is C[13C]#[13C]C1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is LHXPDSJTXXKULA-MQIHXRCWSA-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/i4+1,5+1.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 184.16 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-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 10607531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).