2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

C12H12O5 — CID 84798015

IUPAC2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(O)ccc3c2OCO3)CC1
InChIInChI=1S/C12H12O5/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2,13H,3-6H2,(H,14,15)
InChIKeyYVQKJMZYWGBEOV-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.63
Rot. Bonds3

About 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (PubChem CID 84798015) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
PubChem CID84798015
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(O)ccc3c2OCO3)CC1
InChIInChI=1S/C12H12O5/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2,13H,3-6H2,(H,14,15)
InChIKeyYVQKJMZYWGBEOV-UHFFFAOYSA-N
XLogP1.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
2-[1-(2-fluoro-3,6-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84790843
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
2-[1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclopropyl]acetic acid
CID 117361874
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
2-[1-[5-(dimethylamino)-2-hydroxyphenyl]cyclopropyl]acetic acid
CID 117342168

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (CID 84798015) is 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2c(O)ccc3c2OCO3)CC1.
What is the InChIKey of 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The InChIKey is YVQKJMZYWGBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-7-1-2-8-11(17-6-16-8)10(7)12(3-4-12)5-9(14)15/h1-2,13H,3-6H2,(H,14,15).
What are the key properties of 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid has a molecular weight of 236.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 84798015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).