2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid

C13H16O4 — CID 84798070

IUPAC2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid
SMILESCCc1cc(C2(CC(=O)O)CC2)c(O)cc1O
InChIInChI=1S/C13H16O4/c1-2-8-5-9(11(15)6-10(8)14)13(3-4-13)7-12(16)17/h5-6,14-15H,2-4,7H2,1H3,(H,16,17)
InChIKeyKMXJHUZDETUSOU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.17
Rot. Bonds4

About 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid

2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid (PubChem CID 84798070) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid
PubChem CID84798070
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid
SMILESCCc1cc(C2(CC(=O)O)CC2)c(O)cc1O
InChIInChI=1S/C13H16O4/c1-2-8-5-9(11(15)6-10(8)14)13(3-4-13)7-12(16)17/h5-6,14-15H,2-4,7H2,1H3,(H,16,17)
InChIKeyKMXJHUZDETUSOU-UHFFFAOYSA-N
XLogP2.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid (CID 84798070) is 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid is CCc1cc(C2(CC(=O)O)CC2)c(O)cc1O.
What is the InChIKey of 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid?
The InChIKey is KMXJHUZDETUSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-8-5-9(11(15)6-10(8)14)13(3-4-13)7-12(16)17/h5-6,14-15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid?
2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethyl-2,4-dihydroxyphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 84798070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).