propan-2-yl (2S)-2-hydroxy-4-methylpentanoate

C9H18O3 — CID 87171732

IUPACpropan-2-yl (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C9H18O3/c1-6(2)5-8(10)9(11)12-7(3)4/h6-8,10H,5H2,1-4H3/t8-/m0/s1
InChIKeyVQIAGTIGPQKFBY-QMMMGPOBSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds4

About propan-2-yl (2S)-2-hydroxy-4-methylpentanoate

propan-2-yl (2S)-2-hydroxy-4-methylpentanoate (PubChem CID 87171732) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propan-2-yl (2S)-2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-hydroxy-4-methylpentanoate
PubChem CID87171732
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropan-2-yl (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C9H18O3/c1-6(2)5-8(10)9(11)12-7(3)4/h6-8,10H,5H2,1-4H3/t8-/m0/s1
InChIKeyVQIAGTIGPQKFBY-QMMMGPOBSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

prop-2-enyl 2-hydroxy-4-methylpentanoate
CID 18724155
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
2-methylpropan-1-ol;propan-2-yl 2-hydroxypropanoate;titanium
CID 177415115
propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
CID 153499594
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
propan-2-yl 2,3-bis(2-methylpropyl)-4-oxoheptanoate
CID 142729998

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-hydroxy-4-methylpentanoate?
The IUPAC name of propan-2-yl (2S)-2-hydroxy-4-methylpentanoate (CID 87171732) is propan-2-yl (2S)-2-hydroxy-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-hydroxy-4-methylpentanoate?
The canonical SMILES for propan-2-yl (2S)-2-hydroxy-4-methylpentanoate is CC(C)C[C@H](O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-hydroxy-4-methylpentanoate?
The InChIKey is VQIAGTIGPQKFBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)5-8(10)9(11)12-7(3)4/h6-8,10H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-hydroxy-4-methylpentanoate?
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 87171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).