octyl (2S,3S)-3-hydroxy-2-methylpentanoate

C14H28O3 — CID 100966025

IUPACoctyl (2S,3S)-3-hydroxy-2-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)[C@@H](O)CC
InChIInChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-17-14(16)12(3)13(15)5-2/h12-13,15H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeySHZYVJYNWUTTLL-STQMWFEESA-N
MW244.37 g/mol
LogP3.30
Rot. Bonds10

About octyl (2S,3S)-3-hydroxy-2-methylpentanoate

octyl (2S,3S)-3-hydroxy-2-methylpentanoate (PubChem CID 100966025) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is octyl (2S,3S)-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Nameoctyl (2S,3S)-3-hydroxy-2-methylpentanoate
PubChem CID100966025
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameoctyl (2S,3S)-3-hydroxy-2-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)[C@@H](O)CC
InChIInChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-17-14(16)12(3)13(15)5-2/h12-13,15H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeySHZYVJYNWUTTLL-STQMWFEESA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
heptyl 2-aminopropanoate
CID 14657662
icosyl 2-ethylbutanoate
CID 91709792
heptadecyl (2S)-2-aminopropanoate
CID 122384608
undecyl 2,2-dibromoacetate
CID 71430039

Frequently Asked Questions

What is the IUPAC name of octyl (2S,3S)-3-hydroxy-2-methylpentanoate?
The IUPAC name of octyl (2S,3S)-3-hydroxy-2-methylpentanoate (CID 100966025) is octyl (2S,3S)-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for octyl (2S,3S)-3-hydroxy-2-methylpentanoate?
The canonical SMILES for octyl (2S,3S)-3-hydroxy-2-methylpentanoate is CCCCCCCCOC(=O)[C@@H](C)[C@@H](O)CC.
What is the InChIKey of octyl (2S,3S)-3-hydroxy-2-methylpentanoate?
The InChIKey is SHZYVJYNWUTTLL-STQMWFEESA-N. The full InChI is InChI=1S/C14H28O3/c1-4-6-7-8-9-10-11-17-14(16)12(3)13(15)5-2/h12-13,15H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of octyl (2S,3S)-3-hydroxy-2-methylpentanoate?
octyl (2S,3S)-3-hydroxy-2-methylpentanoate has a molecular weight of 244.37 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S,3S)-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 100966025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).