(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate

C14H15ClO4 — CID 174476376

IUPAC(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate
SMILESO=CCCCC(CC=O)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C14H15ClO4/c15-12-6-1-2-7-13(12)19-14(18)11(8-10-17)5-3-4-9-16/h1-2,6-7,9-11H,3-5,8H2
InChIKeyMSELEMBZAKHEOU-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.82
Rot. Bonds8

About (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate

(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate (PubChem CID 174476376) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate
PubChem CID174476376
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate
SMILESO=CCCCC(CC=O)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C14H15ClO4/c15-12-6-1-2-7-13(12)19-14(18)11(8-10-17)5-3-4-9-16/h1-2,6-7,9-11H,3-5,8H2
InChIKeyMSELEMBZAKHEOU-UHFFFAOYSA-N
XLogP2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate?
The IUPAC name of (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate (CID 174476376) is (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate.
What is the SMILES notation for (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate?
The canonical SMILES for (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate is O=CCCCC(CC=O)C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate?
The InChIKey is MSELEMBZAKHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c15-12-6-1-2-7-13(12)19-14(18)11(8-10-17)5-3-4-9-16/h1-2,6-7,9-11H,3-5,8H2.
What are the key properties of (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate?
(2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate has a molecular weight of 282.72 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 6-oxo-2-(2-oxoethyl)hexanoate is sourced from PubChem (CID 174476376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).