1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate

C7H11ClO4 — CID 87403622

IUPAC1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate
SMILESCC(Cl)OC(=O)OC/C=C/CO
InChIInChI=1S/C7H11ClO4/c1-6(8)12-7(10)11-5-3-2-4-9/h2-3,6,9H,4-5H2,1H3/b3-2+
InChIKeyWHLUICCFQQCUSP-NSCUHMNNSA-N
MW194.61 g/mol
LogP1.27
Rot. Bonds4

About 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate

1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate (PubChem CID 87403622) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate.

Molecular Properties

Compound Name1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate
PubChem CID87403622
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate
SMILESCC(Cl)OC(=O)OC/C=C/CO
InChIInChI=1S/C7H11ClO4/c1-6(8)12-7(10)11-5-3-2-4-9/h2-3,6,9H,4-5H2,1H3/b3-2+
InChIKeyWHLUICCFQQCUSP-NSCUHMNNSA-N
XLogP1.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
2-chloroethyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 87406637
4-hydroxybut-2-enyl acetate
CID 54073989
1-chloroethyl 2-chloroethyl carbonate
CID 87128668
2,4-dimethylpentan-3-yl [(E)-pent-2-enyl] carbonate
CID 118654590
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
[(1R)-1-chloroethyl] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 129387102
2-acetamidoethyl 1-chloroethyl carbonate
CID 23019510
[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
CID 18913356
1-chloroethyl 2-hydroxypropanoate
CID 151805922
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875
ethyl [(E)-4-methylpent-2-enyl] carbonate
CID 101429850

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate?
The IUPAC name of 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate (CID 87403622) is 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate.
What is the SMILES notation for 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate?
The canonical SMILES for 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate is CC(Cl)OC(=O)OC/C=C/CO.
What is the InChIKey of 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate?
The InChIKey is WHLUICCFQQCUSP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-6(8)12-7(10)11-5-3-2-4-9/h2-3,6,9H,4-5H2,1H3/b3-2+.
What are the key properties of 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate?
1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate has a molecular weight of 194.61 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate is sourced from PubChem (CID 87403622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).