butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid

C16H23ClO5 — CID 70555547

IUPACbutane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid
SMILESCCCC.O=C(O)C(CCOCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO5.C4H10/c13-9-3-1-8(2-4-9)7-18-6-5-10(11(14)15)12(16)17;1-3-4-2/h1-4,10H,5-7H2,(H,14,15)(H,16,17);3-4H2,1-2H3
InChIKeyCCJXQXYNNAJFSH-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.84
Rot. Bonds8

About butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid

butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid (PubChem CID 70555547) has the molecular formula C16H23ClO5 and a molecular weight of 330.81 g/mol. Its IUPAC name is butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid.

Molecular Properties

Compound Namebutane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid
PubChem CID70555547
Molecular FormulaC16H23ClO5
Molecular Weight330.81 g/mol
Exact Mass330.12
IUPAC Namebutane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid
SMILESCCCC.O=C(O)C(CCOCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO5.C4H10/c13-9-3-1-8(2-4-9)7-18-6-5-10(11(14)15)12(16)17;1-3-4-2/h1-4,10H,5-7H2,(H,14,15)(H,16,17);3-4H2,1-2H3
InChIKeyCCJXQXYNNAJFSH-UHFFFAOYSA-N
XLogP3.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid?
The IUPAC name of butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid (CID 70555547) is butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid.
What is the SMILES notation for butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid?
The canonical SMILES for butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid is CCCC.O=C(O)C(CCOCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid?
The InChIKey is CCJXQXYNNAJFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5.C4H10/c13-9-3-1-8(2-4-9)7-18-6-5-10(11(14)15)12(16)17;1-3-4-2/h1-4,10H,5-7H2,(H,14,15)(H,16,17);3-4H2,1-2H3.
What are the key properties of butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid?
butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid has a molecular weight of 330.81 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[2-[(4-chlorophenyl)methoxy]ethyl]propanedioic acid is sourced from PubChem (CID 70555547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).