3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid

C14H20O3 — CID 115112921

IUPAC3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
SMILESCC(O)Cc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(15)8-11-6-4-5-7-12(11)14(2,3)9-13(16)17/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyYOJFQFNSCXXOME-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds5

About 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid

3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid (PubChem CID 115112921) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
PubChem CID115112921
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
SMILESCC(O)Cc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(15)8-11-6-4-5-7-12(11)14(2,3)9-13(16)17/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyYOJFQFNSCXXOME-UHFFFAOYSA-N
XLogP2.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid (CID 115112921) is 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid is CC(O)Cc1ccccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid?
The InChIKey is YOJFQFNSCXXOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(15)8-11-6-4-5-7-12(11)14(2,3)9-13(16)17/h4-7,10,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid?
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 115112921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).