2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

C16H18O3 — CID 5282203

IUPAC2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
InChIKeyAUZUGWXLBGZUPP-GXDHUFHOSA-N
MW258.32 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid (PubChem CID 5282203) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
PubChem CID5282203
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
InChIKeyAUZUGWXLBGZUPP-GXDHUFHOSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid (CID 5282203) is 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1.
What is the InChIKey of 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
The InChIKey is AUZUGWXLBGZUPP-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+.
What are the key properties of 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid?
2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 5282203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).