(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid

C13H16O5 — CID 11550582

IUPAC(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid
SMILESCC(=O)O[C@@H](CCc1ccc(O)cc1)CC(=O)O
InChIInChI=1S/C13H16O5/c1-9(14)18-12(8-13(16)17)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyXCHKWGBIYWPJOT-LBPRGKRZSA-N
MW252.27 g/mol
LogP1.73
Rot. Bonds6

About (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid

(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid (PubChem CID 11550582) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid
PubChem CID11550582
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid
SMILESCC(=O)O[C@@H](CCc1ccc(O)cc1)CC(=O)O
InChIInChI=1S/C13H16O5/c1-9(14)18-12(8-13(16)17)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyXCHKWGBIYWPJOT-LBPRGKRZSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Hydroxyphenylacetic acid
CID 127
4-(4'-Hydroxyphenyl)-2-butanone
CID 21648
3-(4-Hydroxyphenyl)propionic acid
CID 10394
4-Hydroxyphenylpyruvic Acid
CID 979
(+-)-3-(4-Hydroxyphenyl)lactic acid
CID 9378
4,4'-Bis(4-hydroxyphenyl)valeric acid
CID 67174
3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
CID 102959
Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate
CID 16386
Benzenepropanoic acid, 4-hydroxy-, methyl ester
CID 79706
(+-)-4-Hydroxymandelic acid
CID 328
Oleocanthal
CID 11652416
2-(4-Hydroxyphenyl)propionic acid
CID 102526

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid?
The IUPAC name of (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid (CID 11550582) is (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid.
What is the SMILES notation for (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid?
The canonical SMILES for (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid is CC(=O)O[C@@H](CCc1ccc(O)cc1)CC(=O)O.
What is the InChIKey of (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid?
The InChIKey is XCHKWGBIYWPJOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(14)18-12(8-13(16)17)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid?
(3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloxy-5-(4-hydroxyphenyl)pentanoic acid is sourced from PubChem (CID 11550582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).