2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

C14H16Cl2O4 — CID 103974448

IUPAC2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBTSQIOXRUTXKTD-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.58
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 103974448) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID103974448
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H16Cl2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBTSQIOXRUTXKTD-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.58
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 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (CID 103974448) is 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is BTSQIOXRUTXKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 319.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 103974448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).