1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid

C13H16O3 — CID 117112248

IUPAC1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)c1ccccc1C1(C(=O)O)CC1
InChIInChI=1S/C13H16O3/c1-12(2,16)9-5-3-4-6-10(9)13(7-8-13)11(14)15/h3-6,16H,7-8H2,1-2H3,(H,14,15)
InChIKeyCFCKKCBVDBWLKK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117112248) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117112248
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)c1ccccc1C1(C(=O)O)CC1
InChIInChI=1S/C13H16O3/c1-12(2,16)9-5-3-4-6-10(9)13(7-8-13)11(14)15/h3-6,16H,7-8H2,1-2H3,(H,14,15)
InChIKeyCFCKKCBVDBWLKK-UHFFFAOYSA-N
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid (CID 117112248) is 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid is CC(C)(O)c1ccccc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CFCKKCBVDBWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-12(2,16)9-5-3-4-6-10(9)13(7-8-13)11(14)15/h3-6,16H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).