(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid

C14H18O4 — CID 51050765

IUPAC(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
SMILESCC(=O)OCC[C@H](CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-10-3-5-12(6-4-10)13(9-14(16)17)7-8-18-11(2)15/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyKDDKEDQNBCXJHV-CYBMUJFWSA-N
MW250.29 g/mol
LogP2.51
Rot. Bonds6

About (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid

(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid (PubChem CID 51050765) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
PubChem CID51050765
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
SMILESCC(=O)OCC[C@H](CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-10-3-5-12(6-4-10)13(9-14(16)17)7-8-18-11(2)15/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyKDDKEDQNBCXJHV-CYBMUJFWSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)hexanoic acid
CID 23456891
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 51050771
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
3,4,6-triacetyloxyhexanoic acid
CID 174604464
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
[(3R)-3-phenylbutyl] acetate
CID 12598598
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455

Frequently Asked Questions

What is the IUPAC name of (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid?
The IUPAC name of (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid (CID 51050765) is (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid?
The canonical SMILES for (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid is CC(=O)OCC[C@H](CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid?
The InChIKey is KDDKEDQNBCXJHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-3-5-12(6-4-10)13(9-14(16)17)7-8-18-11(2)15/h3-6,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid?
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 51050765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).