[(E)-hex-3-enyl] 2,2-dichloroacetate

C8H12Cl2O2 — CID 5352554

IUPAC[(E)-hex-3-enyl] 2,2-dichloroacetate
SMILESCC/C=C/CCOC(=O)C(Cl)Cl
InChIInChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h3-4,7H,2,5-6H2,1H3/b4-3+
InChIKeyRKUQPBWHNGASBI-ONEGZZNKSA-N
MW211.09 g/mol
LogP2.69
Rot. Bonds5

About [(E)-hex-3-enyl] 2,2-dichloroacetate

[(E)-hex-3-enyl] 2,2-dichloroacetate (PubChem CID 5352554) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2,2-dichloroacetate
PubChem CID5352554
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Name[(E)-hex-3-enyl] 2,2-dichloroacetate
SMILESCC/C=C/CCOC(=O)C(Cl)Cl
InChIInChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h3-4,7H,2,5-6H2,1H3/b4-3+
InChIKeyRKUQPBWHNGASBI-ONEGZZNKSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S)-2-chlorotridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162890048
2-Chlorotrideca-3,11-dien-5,7,9-triynyl acetate
CID 162957752
[(2S,3E,11E)-2-chlorotrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162957753
Bis(2,2,2-trichloroethyl) trans-3-hexenedioate
CID 88499271
(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
trans-2,5-Dichloroacetoxy-2,5-dimethyl-3-hexene
CID 129721336
2-Chlorotridec-3-en-5,7,9,11-tetraynyl acetate
CID 162890046
3-Buten-1-ol, dichloroacetate
CID 527593
4-Penten-2-ol, dichloroacetate
CID 527607
(E)-3-Hexen-1-ol, chloroacetate
CID 5352553
(E)-3-Hexen-1-ol, trichloroacetate
CID 5352556
(Z)-3-Hexen-1-ol, dichloroacetate
CID 5352560

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 2,2-dichloroacetate?
The IUPAC name of [(E)-hex-3-enyl] 2,2-dichloroacetate (CID 5352554) is [(E)-hex-3-enyl] 2,2-dichloroacetate.
What is the SMILES notation for [(E)-hex-3-enyl] 2,2-dichloroacetate?
The canonical SMILES for [(E)-hex-3-enyl] 2,2-dichloroacetate is CC/C=C/CCOC(=O)C(Cl)Cl.
What is the InChIKey of [(E)-hex-3-enyl] 2,2-dichloroacetate?
The InChIKey is RKUQPBWHNGASBI-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h3-4,7H,2,5-6H2,1H3/b4-3+.
What are the key properties of [(E)-hex-3-enyl] 2,2-dichloroacetate?
[(E)-hex-3-enyl] 2,2-dichloroacetate has a molecular weight of 211.09 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 2,2-dichloroacetate is sourced from PubChem (CID 5352554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).