3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid

C13H16O3 — CID 117114832

IUPAC3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid
SMILESCOC1(c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C13H16O3/c1-16-13(8-9-13)11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)
InChIKeyAHEQGKJGQVJHQU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid

3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid (PubChem CID 117114832) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid
PubChem CID117114832
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid
SMILESCOC1(c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C13H16O3/c1-16-13(8-9-13)11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)
InChIKeyAHEQGKJGQVJHQU-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid (CID 117114832) is 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid is COC1(c2ccc(CCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid?
The InChIKey is AHEQGKJGQVJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(8-9-13)11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6H,4,7-9H2,1H3,(H,14,15).
What are the key properties of 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid?
3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methoxycyclopropyl)phenyl]propanoic acid is sourced from PubChem (CID 117114832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).