(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one

C8H11Cl3O2 — CID 12967854

IUPAC(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one
SMILESCCC/C(=C\C(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C8H11Cl3O2/c1-3-4-6(13-2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeySOHLZALFUTUEDQ-AATRIKPKSA-N
MW245.53 g/mol
LogP3.26
Rot. Bonds4

About (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one

(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one (PubChem CID 12967854) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one
PubChem CID12967854
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one
SMILESCCC/C(=C\C(=O)C(Cl)(Cl)Cl)OC
InChIInChI=1S/C8H11Cl3O2/c1-3-4-6(13-2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeySOHLZALFUTUEDQ-AATRIKPKSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one 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

(3Z,7Z)-1,1,1,10,10,10-hexafluoro-4,7-dimethoxydeca-3,7-diene-2,9-dione
CID 24786506
(E)-1,1,1-trichloro-4-propoxypent-3-en-2-one
CID 100998664
acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione
CID 158220122
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
(E)-1,1,1-trichloro-4-methoxy-5-[5-(trifluoromethyl)tetrazol-2-yl]pent-3-en-2-one
CID 153366827
1,1,1-trichloropentan-2-one
CID 87815684
chromium;methyl butanoate
CID 174781983
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
3-methoxy-6-methylhept-2-enoic acid
CID 57199859
methyl (Z)-3-acetamidohex-2-enoate
CID 12859667
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one (CID 12967854) is (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one is CCC/C(=C\C(=O)C(Cl)(Cl)Cl)OC.
What is the InChIKey of (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one?
The InChIKey is SOHLZALFUTUEDQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-3-4-6(13-2)5-7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one?
(E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one has a molecular weight of 245.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-4-methoxyhept-3-en-2-one is sourced from PubChem (CID 12967854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).