2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one

C11H15Cl3O5 — CID 6421201

IUPAC2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC(CC1(Cl)C(=O)C(Cl)=C(Cl)C1(OC)OC)OC
InChIInChI=1S/C11H15Cl3O5/c1-16-6(17-2)5-10(14)9(15)7(12)8(13)11(10,18-3)19-4/h6H,5H2,1-4H3
InChIKeyQKQDJDYCSACYCV-UHFFFAOYSA-N
MW333.60 g/mol
LogP2.23
Rot. Bonds6

About 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one

2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one (PubChem CID 6421201) has the molecular formula C11H15Cl3O5 and a molecular weight of 333.60 g/mol. Its IUPAC name is 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one
PubChem CID6421201
Molecular FormulaC11H15Cl3O5
Molecular Weight333.60 g/mol
Exact Mass332.00
IUPAC Name2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one
SMILESCOC(CC1(Cl)C(=O)C(Cl)=C(Cl)C1(OC)OC)OC
InChIInChI=1S/C11H15Cl3O5/c1-16-6(17-2)5-10(14)9(15)7(12)8(13)11(10,18-3)19-4/h6H,5H2,1-4H3
InChIKeyQKQDJDYCSACYCV-UHFFFAOYSA-N
XLogP2.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one?
The IUPAC name of 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one (CID 6421201) is 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one.
What is the SMILES notation for 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one?
The canonical SMILES for 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one is COC(CC1(Cl)C(=O)C(Cl)=C(Cl)C1(OC)OC)OC.
What is the InChIKey of 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one?
The InChIKey is QKQDJDYCSACYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3O5/c1-16-6(17-2)5-10(14)9(15)7(12)8(13)11(10,18-3)19-4/h6H,5H2,1-4H3.
What are the key properties of 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one?
2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one has a molecular weight of 333.60 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one is sourced from PubChem (CID 6421201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).