methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate

C9H16O3 — CID 11116519

IUPACmethyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
SMILESC=C[C@@H](C(=O)OC)[C@@](C)(O)CC
InChIInChI=1S/C9H16O3/c1-5-7(8(10)12-4)9(3,11)6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1
InChIKeyNIGPLZMORKMHAQ-CBAPKCEASA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate

methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate (PubChem CID 11116519) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
PubChem CID11116519
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
SMILESC=C[C@@H](C(=O)OC)[C@@](C)(O)CC
InChIInChI=1S/C9H16O3/c1-5-7(8(10)12-4)9(3,11)6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1
InChIKeyNIGPLZMORKMHAQ-CBAPKCEASA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate (CID 11116519) is methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate is C=C[C@@H](C(=O)OC)[C@@](C)(O)CC.
What is the InChIKey of methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate?
The InChIKey is NIGPLZMORKMHAQ-CBAPKCEASA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(8(10)12-4)9(3,11)6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1.
What are the key properties of methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate?
methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate is sourced from PubChem (CID 11116519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).