3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride

C19H25Cl3O4 — CID 161009899

IUPAC3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride
SMILESCCOC(=O)Cl.O=C(Cl)CCC1CCCC1.O=C(Cl)Cc1ccccc1
InChIInChI=1S/C8H13ClO.C8H7ClO.C3H5ClO2/c9-8(10)6-5-7-3-1-2-4-7;9-8(10)6-7-4-2-1-3-5-7;1-2-6-3(4)5/h7H,1-6H2;1-5H,6H2;2H2,1H3
InChIKeyTWZMYDIFVAHHEL-UHFFFAOYSA-N
MW423.76 g/mol
LogP6.10
Rot. Bonds6

About 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride

3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride (PubChem CID 161009899) has the molecular formula C19H25Cl3O4 and a molecular weight of 423.76 g/mol. Its IUPAC name is 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride.

Molecular Properties

Compound Name3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride
PubChem CID161009899
Molecular FormulaC19H25Cl3O4
Molecular Weight423.76 g/mol
Exact Mass422.08
IUPAC Name3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride
SMILESCCOC(=O)Cl.O=C(Cl)CCC1CCCC1.O=C(Cl)Cc1ccccc1
InChIInChI=1S/C8H13ClO.C8H7ClO.C3H5ClO2/c9-8(10)6-5-7-3-1-2-4-7;9-8(10)6-7-4-2-1-3-5-7;1-2-6-3(4)5/h7H,1-6H2;1-5H,6H2;2H2,1H3
InChIKeyTWZMYDIFVAHHEL-UHFFFAOYSA-N
XLogP6.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.76
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 4-(3-chloro-3-oxopropyl)cycloheptane-1-carboxylate
CID 137445547
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
3-cyclopentylpropanoyl chloride;pyridin-4-ylmethanamine
CID 160696062
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221
ethyl 2-phenylacetate
CID 7590
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl carbonochloridate
CID 10387
benzyl carbonochloridate;toluene
CID 86663382

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride?
The IUPAC name of 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride (CID 161009899) is 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride.
What is the SMILES notation for 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride?
The canonical SMILES for 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride is CCOC(=O)Cl.O=C(Cl)CCC1CCCC1.O=C(Cl)Cc1ccccc1.
What is the InChIKey of 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride?
The InChIKey is TWZMYDIFVAHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO.C8H7ClO.C3H5ClO2/c9-8(10)6-5-7-3-1-2-4-7;9-8(10)6-7-4-2-1-3-5-7;1-2-6-3(4)5/h7H,1-6H2;1-5H,6H2;2H2,1H3.
What are the key properties of 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride?
3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride has a molecular weight of 423.76 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylpropanoyl chloride;ethyl carbonochloridate;2-phenylacetyl chloride is sourced from PubChem (CID 161009899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).