[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate

C12H16Cl2O4 — CID 174732690

IUPAC[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate
SMILESCC(Cl)(Cl)C(COC(=O)C1CC1)OC(=O)C1CC1
InChIInChI=1S/C12H16Cl2O4/c1-12(13,14)9(18-11(16)8-4-5-8)6-17-10(15)7-2-3-7/h7-9H,2-6H2,1H3
InChIKeyXTVQNSYWWNKSRQ-UHFFFAOYSA-N
MW295.16 g/mol
LogP2.46
Rot. Bonds6

About [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate

[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate (PubChem CID 174732690) has the molecular formula C12H16Cl2O4 and a molecular weight of 295.16 g/mol. Its IUPAC name is [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate
PubChem CID174732690
Molecular FormulaC12H16Cl2O4
Molecular Weight295.16 g/mol
Exact Mass294.04
IUPAC Name[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate
SMILESCC(Cl)(Cl)C(COC(=O)C1CC1)OC(=O)C1CC1
InChIInChI=1S/C12H16Cl2O4/c1-12(13,14)9(18-11(16)8-4-5-8)6-17-10(15)7-2-3-7/h7-9H,2-6H2,1H3
InChIKeyXTVQNSYWWNKSRQ-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate?
The IUPAC name of [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate (CID 174732690) is [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate.
What is the SMILES notation for [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate?
The canonical SMILES for [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate is CC(Cl)(Cl)C(COC(=O)C1CC1)OC(=O)C1CC1.
What is the InChIKey of [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate?
The InChIKey is XTVQNSYWWNKSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O4/c1-12(13,14)9(18-11(16)8-4-5-8)6-17-10(15)7-2-3-7/h7-9H,2-6H2,1H3.
What are the key properties of [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate?
[3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate has a molecular weight of 295.16 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dichloro-2-(cyclopropanecarbonyloxy)butyl] cyclopropanecarboxylate is sourced from PubChem (CID 174732690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).