2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid

C14H18O6 — CID 127027780

IUPAC2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid
SMILESCOc1ccc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O6/c1-9-3-4-11(20-2)10(7-9)5-6-14(19,13(17)18)8-12(15)16/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUOTRAJATMXGWBI-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.23
Rot. Bonds7

About 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid

2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid (PubChem CID 127027780) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid
PubChem CID127027780
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid
SMILESCOc1ccc(C)cc1CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O6/c1-9-3-4-11(20-2)10(7-9)5-6-14(19,13(17)18)8-12(15)16/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUOTRAJATMXGWBI-UHFFFAOYSA-N
XLogP1.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid (CID 127027780) is 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid is COc1ccc(C)cc1CCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid?
The InChIKey is UOTRAJATMXGWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-9-3-4-11(20-2)10(7-9)5-6-14(19,13(17)18)8-12(15)16/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid?
2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid has a molecular weight of 282.29 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(2-methoxy-5-methylphenyl)ethyl]butanedioic acid is sourced from PubChem (CID 127027780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).