ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

C10H10Cl2O4 — CID 11708742

IUPACethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C10H10Cl2O4/c1-2-16-8(13)5-10(15)3-6(11)9(14)7(12)4-10/h3-4,15H,2,5H2,1H3
InChIKeyIDDNJINNJMOFOM-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 11708742) has the molecular formula C10H10Cl2O4 and a molecular weight of 265.09 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID11708742
Molecular FormulaC10H10Cl2O4
Molecular Weight265.09 g/mol
Exact Mass264.00
IUPAC Nameethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESCCOC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C10H10Cl2O4/c1-2-16-8(13)5-10(15)3-6(11)9(14)7(12)4-10/h3-4,15H,2,5H2,1H3
InChIKeyIDDNJINNJMOFOM-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

Jacaranone
CID 73307
Ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 100323
Butyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetate
CID 129734457
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 14726964
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 23031677
Ethyl (2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 57465816
Ethyl (2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 57465818
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
CID 66650437
3,6-Dichloro-3,6-diethoxycyclohexa-1,4-diene-1,4-dicarboxylic acid
CID 176040664
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031676
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 11708742) is ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is CCOC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1.
What is the InChIKey of ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is IDDNJINNJMOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4/c1-2-16-8(13)5-10(15)3-6(11)9(14)7(12)4-10/h3-4,15H,2,5H2,1H3.
What are the key properties of ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 265.09 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 11708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).