methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate

C8H12O3 — CID 131207362

IUPACmethyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate
SMILESCC#C[C@@H](C)[C@H](O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-4-5-6(2)7(9)8(10)11-3/h6-7,9H,1-3H3/t6-,7+/m1/s1
InChIKeyJDZMWOXQLVBCTL-RQJHMYQMSA-N
MW156.18 g/mol
LogP0.18
Rot. Bonds2

About methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate

methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate (PubChem CID 131207362) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate
PubChem CID131207362
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate
SMILESCC#C[C@@H](C)[C@H](O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-4-5-6(2)7(9)8(10)11-3/h6-7,9H,1-3H3/t6-,7+/m1/s1
InChIKeyJDZMWOXQLVBCTL-RQJHMYQMSA-N
XLogP0.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl 2,5-dihydroxyoct-6-ynoate
CID 88767586
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2S,3R)-2-hydroxy-3-(methoxymethoxy)butanoate
CID 10559215
methyl (2R,3R)-4-chloro-2,3-dihydroxybutanoate
CID 24857982
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate (CID 131207362) is methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate is CC#C[C@@H](C)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate?
The InChIKey is JDZMWOXQLVBCTL-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-6(2)7(9)8(10)11-3/h6-7,9H,1-3H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate?
methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate has a molecular weight of 156.18 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-methylhex-4-ynoate is sourced from PubChem (CID 131207362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).