2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid

C9H10Cl2O5 — CID 154081225

IUPAC2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)C(=O)OC1CCCCO1
InChIInChI=1S/C9H10Cl2O5/c10-6(8(12)13)7(11)9(14)16-5-3-1-2-4-15-5/h5H,1-4H2,(H,12,13)
InChIKeyGZHGGJTUJQRDPK-UHFFFAOYSA-N
MW269.08 g/mol
LogP1.83
Rot. Bonds3

About 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid

2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid (PubChem CID 154081225) has the molecular formula C9H10Cl2O5 and a molecular weight of 269.08 g/mol. Its IUPAC name is 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
PubChem CID154081225
Molecular FormulaC9H10Cl2O5
Molecular Weight269.08 g/mol
Exact Mass267.99
IUPAC Name2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)C(=O)OC1CCCCO1
InChIInChI=1S/C9H10Cl2O5/c10-6(8(12)13)7(11)9(14)16-5-3-1-2-4-15-5/h5H,1-4H2,(H,12,13)
InChIKeyGZHGGJTUJQRDPK-UHFFFAOYSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxan-2-yl 2-methylbut-2-enoate
CID 68809756
2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
CID 131986537
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 70880668
oxan-2-yl adamantane-1-carboxylate
CID 22723774
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 140997261
oxan-2-yl butanoate
CID 14932559
1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
CID 67611602
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
oxetan-2-yl cyclohexanecarboxylate
CID 91463497

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid (CID 154081225) is 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid is O=C(O)C(Cl)=C(Cl)C(=O)OC1CCCCO1.
What is the InChIKey of 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is GZHGGJTUJQRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O5/c10-6(8(12)13)7(11)9(14)16-5-3-1-2-4-15-5/h5H,1-4H2,(H,12,13).
What are the key properties of 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid?
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 269.08 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154081225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).