1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal

C13H16Cl4O — CID 174831174

IUPAC1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
SMILESCC(Cl)Cl.ClCCCl.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.2C2H4Cl2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4;3-1-2-4/h1-8H;2H,1H3;1-2H2/b7-4+;;
InChIKeyOCRWVUVTGSKZSC-RDRKJGRWSA-N
MW330.08 g/mol
LogP5.17
Rot. Bonds3

About 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal

1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal (PubChem CID 174831174) has the molecular formula C13H16Cl4O and a molecular weight of 330.08 g/mol. Its IUPAC name is 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal.

Molecular Properties

Compound Name1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
PubChem CID174831174
Molecular FormulaC13H16Cl4O
Molecular Weight330.08 g/mol
Exact Mass328.00
IUPAC Name1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
SMILESCC(Cl)Cl.ClCCCl.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.2C2H4Cl2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4;3-1-2-4/h1-8H;2H,1H3;1-2H2/b7-4+;;
InChIKeyOCRWVUVTGSKZSC-RDRKJGRWSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.08
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 158457423
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CID 155351611
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CID 146635918
phenol;(E)-3-phenylprop-2-enal
CID 159568112
3-phenylprop-2-enal;thiophene
CID 157433111
CID 173401175
CID 173401175
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CID 66808272

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal?
The IUPAC name of 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal (CID 174831174) is 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal.
What is the SMILES notation for 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal?
The canonical SMILES for 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal is CC(Cl)Cl.ClCCCl.O=C/C=C/c1ccccc1.
What is the InChIKey of 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal?
The InChIKey is OCRWVUVTGSKZSC-RDRKJGRWSA-N. The full InChI is InChI=1S/C9H8O.2C2H4Cl2/c10-8-4-7-9-5-2-1-3-6-9;1-2(3)4;3-1-2-4/h1-8H;2H,1H3;1-2H2/b7-4+;;.
What are the key properties of 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal?
1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal has a molecular weight of 330.08 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal is sourced from PubChem (CID 174831174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).