3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid

C14H15ClO4 — CID 106865490

IUPAC3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)COCCC2=O)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-9-2-3-10(11(15)6-9)7-14(13(17)18)8-19-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUAZQHAQHDWRHKC-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106865490) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106865490
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)COCCC2=O)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-9-2-3-10(11(15)6-9)7-14(13(17)18)8-19-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUAZQHAQHDWRHKC-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106865490) is 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid is Cc1ccc(CC2(C(=O)O)COCCC2=O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is UAZQHAQHDWRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-9-2-3-10(11(15)6-9)7-14(13(17)18)8-19-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106865490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).