propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate

C10H12Cl2O2 — CID 170551789

IUPACpropan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C10H12Cl2O2/c1-7(2)14-9(13)8-3-5-10(11,12)6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyCKSNIROQXDYCBE-UHFFFAOYSA-N
MW235.11 g/mol
LogP3.00
Rot. Bonds2

About propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate

propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 170551789) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate
PubChem CID170551789
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Namepropan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=CCC(Cl)(Cl)C=C1
InChIInChI=1S/C10H12Cl2O2/c1-7(2)14-9(13)8-3-5-10(11,12)6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyCKSNIROQXDYCBE-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate (CID 170551789) is propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate is CC(C)OC(=O)C1=CCC(Cl)(Cl)C=C1.
What is the InChIKey of propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CKSNIROQXDYCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-7(2)14-9(13)8-3-5-10(11,12)6-4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate?
propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 235.11 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 170551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).