methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate

C10H10Cl2O3 — CID 151701976

IUPACmethyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C10H10Cl2O3/c1-15-9(14)6-8(13)7-2-4-10(11,12)5-3-7/h2-4H,5-6H2,1H3
InChIKeyREUKOPHGNQSXKE-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.18
Rot. Bonds3

About methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate

methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate (PubChem CID 151701976) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
PubChem CID151701976
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Namemethyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C10H10Cl2O3/c1-15-9(14)6-8(13)7-2-4-10(11,12)5-3-7/h2-4H,5-6H2,1H3
InChIKeyREUKOPHGNQSXKE-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
CID 150826906
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
CID 152779609
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
4-formyl-4-methyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
CID 141478377
4,4-dichlorocyclohexa-1,5-diene-1-thiol
CID 150944690
3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate
CID 123707341
1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150621406
CID 87726616
CID 87726616
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate (CID 151701976) is methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate is COC(=O)CC(=O)C1=CCC(Cl)(Cl)C=C1.
What is the InChIKey of methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The InChIKey is REUKOPHGNQSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c1-15-9(14)6-8(13)7-2-4-10(11,12)5-3-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate has a molecular weight of 249.09 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 151701976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).