3-cyclohepta-3,5-dien-1-ylpropanoic acid

C10H14O2 — CID 70614890

IUPAC3-cyclohepta-3,5-dien-1-ylpropanoic acid
SMILESO=C(O)CCC1CC=CC=CC1
InChIInChI=1S/C10H14O2/c11-10(12)8-7-9-5-3-1-2-4-6-9/h1-4,9H,5-8H2,(H,11,12)
InChIKeyALULQTFDBIBORA-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds3

About 3-cyclohepta-3,5-dien-1-ylpropanoic acid

3-cyclohepta-3,5-dien-1-ylpropanoic acid (PubChem CID 70614890) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-cyclohepta-3,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name3-cyclohepta-3,5-dien-1-ylpropanoic acid
PubChem CID70614890
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-cyclohepta-3,5-dien-1-ylpropanoic acid
SMILESO=C(O)CCC1CC=CC=CC1
InChIInChI=1S/C10H14O2/c11-10(12)8-7-9-5-3-1-2-4-6-9/h1-4,9H,5-8H2,(H,11,12)
InChIKeyALULQTFDBIBORA-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-3,5-dien-1-ylpropanoic acid?
The IUPAC name of 3-cyclohepta-3,5-dien-1-ylpropanoic acid (CID 70614890) is 3-cyclohepta-3,5-dien-1-ylpropanoic acid.
What is the SMILES notation for 3-cyclohepta-3,5-dien-1-ylpropanoic acid?
The canonical SMILES for 3-cyclohepta-3,5-dien-1-ylpropanoic acid is O=C(O)CCC1CC=CC=CC1.
What is the InChIKey of 3-cyclohepta-3,5-dien-1-ylpropanoic acid?
The InChIKey is ALULQTFDBIBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-10(12)8-7-9-5-3-1-2-4-6-9/h1-4,9H,5-8H2,(H,11,12).
What are the key properties of 3-cyclohepta-3,5-dien-1-ylpropanoic acid?
3-cyclohepta-3,5-dien-1-ylpropanoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-3,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 70614890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).