ethyl carbonochloridate;3-phenylpropanoic acid

C12H15ClO4 — CID 174421016

IUPACethyl carbonochloridate;3-phenylpropanoic acid
SMILESCCOC(=O)Cl.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C3H5ClO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-5H,6-7H2,(H,10,11);2H2,1H3
InChIKeySDGTUZRIRIFRKZ-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.09
Rot. Bonds4

About ethyl carbonochloridate;3-phenylpropanoic acid

ethyl carbonochloridate;3-phenylpropanoic acid (PubChem CID 174421016) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is ethyl carbonochloridate;3-phenylpropanoic acid.

Molecular Properties

Compound Nameethyl carbonochloridate;3-phenylpropanoic acid
PubChem CID174421016
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Nameethyl carbonochloridate;3-phenylpropanoic acid
SMILESCCOC(=O)Cl.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C3H5ClO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-5H,6-7H2,(H,10,11);2H2,1H3
InChIKeySDGTUZRIRIFRKZ-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
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CID 69027171

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;3-phenylpropanoic acid?
The IUPAC name of ethyl carbonochloridate;3-phenylpropanoic acid (CID 174421016) is ethyl carbonochloridate;3-phenylpropanoic acid.
What is the SMILES notation for ethyl carbonochloridate;3-phenylpropanoic acid?
The canonical SMILES for ethyl carbonochloridate;3-phenylpropanoic acid is CCOC(=O)Cl.O=C(O)CCc1ccccc1.
What is the InChIKey of ethyl carbonochloridate;3-phenylpropanoic acid?
The InChIKey is SDGTUZRIRIFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C3H5ClO2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-6-3(4)5/h1-5H,6-7H2,(H,10,11);2H2,1H3.
What are the key properties of ethyl carbonochloridate;3-phenylpropanoic acid?
ethyl carbonochloridate;3-phenylpropanoic acid has a molecular weight of 258.70 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;3-phenylpropanoic acid is sourced from PubChem (CID 174421016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).