3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one

C12H18O3 — CID 10420682

IUPAC3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILES[2H]C(C/C=C/C)C1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C12H18O3/c1-5-6-7-8-10-9(2)11(13)12(10,14-3)15-4/h5-6H,7-8H2,1-4H3/b6-5+/i8D
InChIKeyANPODQXVMDCHAS-VBIDLDGSSA-N
MW211.28 g/mol
LogP2.23
Rot. Bonds5

About 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one

3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one (PubChem CID 10420682) has the molecular formula C12H18O3 and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
PubChem CID10420682
Molecular FormulaC12H18O3
Molecular Weight211.28 g/mol
Exact Mass211.13
IUPAC Name3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILES[2H]C(C/C=C/C)C1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C12H18O3/c1-5-6-7-8-10-9(2)11(13)12(10,14-3)15-4/h5-6H,7-8H2,1-4H3/b6-5+/i8D
InChIKeyANPODQXVMDCHAS-VBIDLDGSSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10242225
4,4-dimethoxy-2-methyl-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10375827
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
4,4-dimethoxy-2-methyl-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10013346
3-But-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10081790
3-Ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10397183
2,3-Bis(ethenyl)-4,4-dimethoxycyclobut-2-en-1-one
CID 10442293
3-Butyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10442384
4,4-Dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
CID 10442388
4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10489124
4-Methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10511587
4-methoxy-2-(2-methylprop-1-enyl)-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10585018

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one (CID 10420682) is 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one is [2H]C(C/C=C/C)C1=C(C)C(=O)C1(OC)OC.
What is the InChIKey of 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is ANPODQXVMDCHAS-VBIDLDGSSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-7-8-10-9(2)11(13)12(10,14-3)15-4/h5-6H,7-8H2,1-4H3/b6-5+/i8D.
What are the key properties of 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 211.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10420682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).