2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid

C14H24O3 — CID 67375586

IUPAC2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid
SMILESCCCCCCCCC1=CC1OC(C)C(=O)O
InChIInChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-12-10-13(12)17-11(2)14(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyDCMSUERAPHGMEB-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.54
Rot. Bonds10

About 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid

2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid (PubChem CID 67375586) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid
PubChem CID67375586
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid
SMILESCCCCCCCCC1=CC1OC(C)C(=O)O
InChIInChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-12-10-13(12)17-11(2)14(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyDCMSUERAPHGMEB-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid?
The IUPAC name of 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid (CID 67375586) is 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid.
What is the SMILES notation for 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid?
The canonical SMILES for 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid is CCCCCCCCC1=CC1OC(C)C(=O)O.
What is the InChIKey of 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid?
The InChIKey is DCMSUERAPHGMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-4-5-6-7-8-9-12-10-13(12)17-11(2)14(15)16/h10-11,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid?
2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid has a molecular weight of 240.34 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octylcycloprop-2-en-1-yl)oxypropanoic acid is sourced from PubChem (CID 67375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).