3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

C14H16O4 — CID 169461032

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccccc1C=CC(=O)O
InChIInChI=1S/C14H16O4/c1-14(2,3)18-13(17)11-7-5-4-6-10(11)8-9-12(15)16/h4-9H,1-3H3,(H,15,16)
InChIKeySIQUEITWEHGTNH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.74
Rot. Bonds3

About 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (PubChem CID 169461032) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
PubChem CID169461032
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccccc1C=CC(=O)O
InChIInChI=1S/C14H16O4/c1-14(2,3)18-13(17)11-7-5-4-6-10(11)8-9-12(15)16/h4-9H,1-3H3,(H,15,16)
InChIKeySIQUEITWEHGTNH-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (CID 169461032) is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The InChIKey is SIQUEITWEHGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,3)18-13(17)11-7-5-4-6-10(11)8-9-12(15)16/h4-9H,1-3H3,(H,15,16).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169461032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).