2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid

C13H18O3 — CID 124632287

IUPAC2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
SMILESCCC[C@@H](C)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)9-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyHTMJOJLPPGQLHL-SNVBAGLBSA-N
MW222.28 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid

2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid (PubChem CID 124632287) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
PubChem CID124632287
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
SMILESCCC[C@@H](C)Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)9-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyHTMJOJLPPGQLHL-SNVBAGLBSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-bromobutoxy)phenyl]acetic acid
CID 54461167
2-[4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxyphenyl]acetic acid
CID 43113710
2-(4-heptan-2-yloxyphenyl)acetyl chloride
CID 162023754
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
3-(4-ethylphenoxy)butanoic acid
CID 43535961
1-(4-pentan-2-yloxyphenyl)propan-2-amine
CID 107885477
1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene
CID 67001827
4-pentan-2-yloxybenzohydrazide
CID 57267352
2-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]acetic acid
CID 63066904
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
4-hexan-2-yloxybenzoic acid
CID 19593666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid (CID 124632287) is 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid is CCC[C@@H](C)Oc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid?
The InChIKey is HTMJOJLPPGQLHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)9-13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid?
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 124632287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).