2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid

C16H18O7 — CID 66824267

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid
SMILESC=C(C)C(=O)OCCOC(CC(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18O7/c1-11(2)14(19)22-8-9-23-16(15(20)21,10-13(17)18)12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,17,18)(H,20,21)
InChIKeyOXJFWUWCAJCMIU-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.58
Rot. Bonds9

About 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid

2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid (PubChem CID 66824267) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid
PubChem CID66824267
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid
SMILESC=C(C)C(=O)OCCOC(CC(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H18O7/c1-11(2)14(19)22-8-9-23-16(15(20)21,10-13(17)18)12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,17,18)(H,20,21)
InChIKeyOXJFWUWCAJCMIU-UHFFFAOYSA-N
XLogP1.58
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid (CID 66824267) is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid is C=C(C)C(=O)OCCOC(CC(=O)O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid?
The InChIKey is OXJFWUWCAJCMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-11(2)14(19)22-8-9-23-16(15(20)21,10-13(17)18)12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid?
2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid has a molecular weight of 322.31 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-phenylbutanedioic acid is sourced from PubChem (CID 66824267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).