[(2S)-2-hydroxy-3-phenoxypropyl] butanoate

C13H18O4 — CID 102180796

IUPAC[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)COc1ccccc1
InChIInChI=1S/C13H18O4/c1-2-6-13(15)17-10-11(14)9-16-12-7-4-3-5-8-12/h3-5,7-8,11,14H,2,6,9-10H2,1H3/t11-/m0/s1
InChIKeyNQVNHHZHOOMVSY-NSHDSACASA-N
MW238.28 g/mol
LogP1.77
Rot. Bonds7

About [(2S)-2-hydroxy-3-phenoxypropyl] butanoate

[(2S)-2-hydroxy-3-phenoxypropyl] butanoate (PubChem CID 102180796) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenoxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
PubChem CID102180796
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)COc1ccccc1
InChIInChI=1S/C13H18O4/c1-2-6-13(15)17-10-11(14)9-16-12-7-4-3-5-8-12/h3-5,7-8,11,14H,2,6,9-10H2,1H3/t11-/m0/s1
InChIKeyNQVNHHZHOOMVSY-NSHDSACASA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
(2-hydroxy-3-phenoxypropyl) methylphosphanylformate
CID 59790512
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
propyl 3-phenoxypropanoate
CID 43389568
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
(2-phenoxyacetyl) butanoate
CID 91385395
1-phenoxyheptan-2-ol
CID 12731443
2,3-dihydroxypropyl butanoate
CID 175822551

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl] butanoate?
The IUPAC name of [(2S)-2-hydroxy-3-phenoxypropyl] butanoate (CID 102180796) is [(2S)-2-hydroxy-3-phenoxypropyl] butanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenoxypropyl] butanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-phenoxypropyl] butanoate is CCCC(=O)OC[C@@H](O)COc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-phenoxypropyl] butanoate?
The InChIKey is NQVNHHZHOOMVSY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O4/c1-2-6-13(15)17-10-11(14)9-16-12-7-4-3-5-8-12/h3-5,7-8,11,14H,2,6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenoxypropyl] butanoate?
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate has a molecular weight of 238.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenoxypropyl] butanoate is sourced from PubChem (CID 102180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).