2-cycloheptyloxyacetic acid

C9H16O3 — CID 61069533

IUPAC2-cycloheptyloxyacetic acid
SMILESO=C(O)COC1CCCCCC1
InChIInChI=1S/C9H16O3/c10-9(11)7-12-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)
InChIKeyJUNHIRNDPUQVDY-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.81
Rot. Bonds3

About 2-cycloheptyloxyacetic acid

2-cycloheptyloxyacetic acid (PubChem CID 61069533) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-cycloheptyloxyacetic acid.

Molecular Properties

Compound Name2-cycloheptyloxyacetic acid
PubChem CID61069533
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-cycloheptyloxyacetic acid
SMILESO=C(O)COC1CCCCCC1
InChIInChI=1S/C9H16O3/c10-9(11)7-12-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)
InChIKeyJUNHIRNDPUQVDY-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxyacetic acid?
The IUPAC name of 2-cycloheptyloxyacetic acid (CID 61069533) is 2-cycloheptyloxyacetic acid.
What is the SMILES notation for 2-cycloheptyloxyacetic acid?
The canonical SMILES for 2-cycloheptyloxyacetic acid is O=C(O)COC1CCCCCC1.
What is the InChIKey of 2-cycloheptyloxyacetic acid?
The InChIKey is JUNHIRNDPUQVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-9(11)7-12-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11).
What are the key properties of 2-cycloheptyloxyacetic acid?
2-cycloheptyloxyacetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxyacetic acid is sourced from PubChem (CID 61069533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).