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

C8H11Cl3O2 — CID 5352556

IUPAC[(E)-hex-3-enyl] 2,2,2-trichloroacetate
SMILESCC/C=C/CCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyHIHSJHFAKCBBNH-ONEGZZNKSA-N
MW245.53 g/mol
LogP3.26
Rot. Bonds4

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

[(E)-hex-3-enyl] 2,2,2-trichloroacetate (PubChem CID 5352556) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2,2,2-trichloroacetate
PubChem CID5352556
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Name[(E)-hex-3-enyl] 2,2,2-trichloroacetate
SMILESCC/C=C/CCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyHIHSJHFAKCBBNH-ONEGZZNKSA-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': '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

Bis(2,2,2-trichloroethyl) trans-3-hexenedioate
CID 88499271
3-Buten-1-ol, trichloroacetate
CID 527595
(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
(7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl 2,2,2-trichloroacetate
CID 122506454
trans-2,5-Dichloroacetoxy-2,5-dimethyl-3-hexene
CID 129721336
(E)-3-Hexen-1-ol, chloroacetate
CID 5352553
(E)-3-Hexen-1-ol, dichloroacetate
CID 5352554
(Z)-3-Hexen-1-ol, dichloroacetate
CID 5352560
(Z)-3-Hexen-1-ol, trichloroacetate
CID 5352562
Propanoic acid, 2-chloro, (E)-3-hexenyl ester
CID 5463678
Propanoic acid, 2-chloro, (Z)-3-hexenyl ester
CID 5463679
Hex-3-enyl 2-chloroacetate
CID 527615

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 2,2,2-trichloroacetate?
The IUPAC name of [(E)-hex-3-enyl] 2,2,2-trichloroacetate (CID 5352556) is [(E)-hex-3-enyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(E)-hex-3-enyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(E)-hex-3-enyl] 2,2,2-trichloroacetate is CC/C=C/CCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-hex-3-enyl] 2,2,2-trichloroacetate?
The InChIKey is HIHSJHFAKCBBNH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h3-4H,2,5-6H2,1H3/b4-3+.
What are the key properties of [(E)-hex-3-enyl] 2,2,2-trichloroacetate?
[(E)-hex-3-enyl] 2,2,2-trichloroacetate 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)-hex-3-enyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 5352556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).