ethane;3-phenylpropanoyl chloride

C13H21ClO — CID 90742356

IUPACethane;3-phenylpropanoyl chloride
SMILESCC.CC.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.2C2H6/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-5H,6-7H2;2*1-2H3
InChIKeyBMMHWPFKMKYFQO-UHFFFAOYSA-N
MW228.76 g/mol
LogP4.44
Rot. Bonds3

About ethane;3-phenylpropanoyl chloride

ethane;3-phenylpropanoyl chloride (PubChem CID 90742356) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is ethane;3-phenylpropanoyl chloride.

Molecular Properties

Compound Nameethane;3-phenylpropanoyl chloride
PubChem CID90742356
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Nameethane;3-phenylpropanoyl chloride
SMILESCC.CC.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.2C2H6/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-5H,6-7H2;2*1-2H3
InChIKeyBMMHWPFKMKYFQO-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-phenoxyethanamine;3-phenylpropanoyl chloride
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CID 54586982
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
3-(3-bromophenyl)propanoyl chloride
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CID 174965682

Frequently Asked Questions

What is the IUPAC name of ethane;3-phenylpropanoyl chloride?
The IUPAC name of ethane;3-phenylpropanoyl chloride (CID 90742356) is ethane;3-phenylpropanoyl chloride.
What is the SMILES notation for ethane;3-phenylpropanoyl chloride?
The canonical SMILES for ethane;3-phenylpropanoyl chloride is CC.CC.O=C(Cl)CCc1ccccc1.
What is the InChIKey of ethane;3-phenylpropanoyl chloride?
The InChIKey is BMMHWPFKMKYFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.2C2H6/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-5H,6-7H2;2*1-2H3.
What are the key properties of ethane;3-phenylpropanoyl chloride?
ethane;3-phenylpropanoyl chloride has a molecular weight of 228.76 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenylpropanoyl chloride is sourced from PubChem (CID 90742356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).