2-cycloheptyloxypropanoic acid

C10H18O3 — CID 61069534

IUPAC2-cycloheptyloxypropanoic acid
SMILESCC(OC1CCCCCC1)C(=O)O
InChIInChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyPKPHSTWFLKFNJV-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.20
Rot. Bonds3

About 2-cycloheptyloxypropanoic acid

2-cycloheptyloxypropanoic acid (PubChem CID 61069534) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-cycloheptyloxypropanoic acid.

Molecular Properties

Compound Name2-cycloheptyloxypropanoic acid
PubChem CID61069534
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-cycloheptyloxypropanoic acid
SMILESCC(OC1CCCCCC1)C(=O)O
InChIInChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyPKPHSTWFLKFNJV-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxypropanoic acid?
The IUPAC name of 2-cycloheptyloxypropanoic acid (CID 61069534) is 2-cycloheptyloxypropanoic acid.
What is the SMILES notation for 2-cycloheptyloxypropanoic acid?
The canonical SMILES for 2-cycloheptyloxypropanoic acid is CC(OC1CCCCCC1)C(=O)O.
What is the InChIKey of 2-cycloheptyloxypropanoic acid?
The InChIKey is PKPHSTWFLKFNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-cycloheptyloxypropanoic acid?
2-cycloheptyloxypropanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxypropanoic acid is sourced from PubChem (CID 61069534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).