2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid

C15H18O4 — CID 71623527

IUPAC2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1CC(=O)O
InChIInChI=1S/C15H18O4/c1-15(2,3)19-14(18)9-8-11-6-4-5-7-12(11)10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17)/b9-8+
InChIKeyKUVXGWOGOPREPQ-CMDGGOBGSA-N
MW262.31 g/mol
LogP2.67
Rot. Bonds4

About 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid

2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid (PubChem CID 71623527) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
PubChem CID71623527
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1CC(=O)O
InChIInChI=1S/C15H18O4/c1-15(2,3)19-14(18)9-8-11-6-4-5-7-12(11)10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17)/b9-8+
InChIKeyKUVXGWOGOPREPQ-CMDGGOBGSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.67
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 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid (CID 71623527) is 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid is CC(C)(C)OC(=O)/C=C/c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The InChIKey is KUVXGWOGOPREPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,3)19-14(18)9-8-11-6-4-5-7-12(11)10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17)/b9-8+.
What are the key properties of 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 71623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).