1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate

C11H15Cl3O4 — CID 10892494

IUPAC1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate
SMILESCCOC(=O)CC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3O4/c1-4-17-9(15)6-10(16)18-8(5-7(2)3)11(12,13)14/h5,8H,4,6H2,1-3H3
InChIKeyTZRRODCBIPFMSQ-UHFFFAOYSA-N
MW317.60 g/mol
LogP3.19
Rot. Bonds5

About 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate

1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate (PubChem CID 10892494) has the molecular formula C11H15Cl3O4 and a molecular weight of 317.60 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate
PubChem CID10892494
Molecular FormulaC11H15Cl3O4
Molecular Weight317.60 g/mol
Exact Mass316.00
IUPAC Name1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate
SMILESCCOC(=O)CC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3O4/c1-4-17-9(15)6-10(16)18-8(5-7(2)3)11(12,13)14/h5,8H,4,6H2,1-3H3
InChIKeyTZRRODCBIPFMSQ-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate 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 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate (CID 10892494) is 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate is CCOC(=O)CC(=O)OC(C=C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate?
The InChIKey is TZRRODCBIPFMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3O4/c1-4-17-9(15)6-10(16)18-8(5-7(2)3)11(12,13)14/h5,8H,4,6H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate?
1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate has a molecular weight of 317.60 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(1,1,1-trichloro-4-methylpent-3-en-2-yl) propanedioate is sourced from PubChem (CID 10892494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).