(3R)-3-(2-prop-2-enylphenoxy)butanoic acid

C13H16O3 — CID 103547954

IUPAC(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
SMILESC=CCc1ccccc1O[C@H](C)CC(=O)O
InChIInChI=1S/C13H16O3/c1-3-6-11-7-4-5-8-12(11)16-10(2)9-13(14)15/h3-5,7-8,10H,1,6,9H2,2H3,(H,14,15)/t10-/m1/s1
InChIKeyFGOBALYZDOCKNF-SNVBAGLBSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds6

About (3R)-3-(2-prop-2-enylphenoxy)butanoic acid

(3R)-3-(2-prop-2-enylphenoxy)butanoic acid (PubChem CID 103547954) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3R)-3-(2-prop-2-enylphenoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
PubChem CID103547954
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
SMILESC=CCc1ccccc1O[C@H](C)CC(=O)O
InChIInChI=1S/C13H16O3/c1-3-6-11-7-4-5-8-12(11)16-10(2)9-13(14)15/h3-5,7-8,10H,1,6,9H2,2H3,(H,14,15)/t10-/m1/s1
InChIKeyFGOBALYZDOCKNF-SNVBAGLBSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
CID 107711645
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
1-(4-methylphenyl)-2-(2-prop-2-enylphenoxy)propan-1-one
CID 62034186
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
methyl 2-(2-prop-2-enylphenoxy)butanoate
CID 59918636
3-(2,3-dihydroxyphenoxy)butanoic acid
CID 42605052
2-(2-prop-2-enylphenoxy)propanenitrile
CID 13355012
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
CID 22954472
N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
CID 12807425
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-prop-2-enylphenoxy)butanoic acid?
The IUPAC name of (3R)-3-(2-prop-2-enylphenoxy)butanoic acid (CID 103547954) is (3R)-3-(2-prop-2-enylphenoxy)butanoic acid.
What is the SMILES notation for (3R)-3-(2-prop-2-enylphenoxy)butanoic acid?
The canonical SMILES for (3R)-3-(2-prop-2-enylphenoxy)butanoic acid is C=CCc1ccccc1O[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-(2-prop-2-enylphenoxy)butanoic acid?
The InChIKey is FGOBALYZDOCKNF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-6-11-7-4-5-8-12(11)16-10(2)9-13(14)15/h3-5,7-8,10H,1,6,9H2,2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (3R)-3-(2-prop-2-enylphenoxy)butanoic acid?
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-prop-2-enylphenoxy)butanoic acid is sourced from PubChem (CID 103547954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).