[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate

C9H14O3 — CID 163045015

IUPAC[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate
SMILESC=C[C@@](C)(O)COC(=O)C(=C)C
InChIInChI=1S/C9H14O3/c1-5-9(4,11)6-12-8(10)7(2)3/h5,11H,1-2,6H2,3-4H3/t9-/m1/s1
InChIKeyHMZNSXWPQGXPRD-SECBINFHSA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds4

About [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate

[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate (PubChem CID 163045015) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate
PubChem CID163045015
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate
SMILESC=C[C@@](C)(O)COC(=O)C(=C)C
InChIInChI=1S/C9H14O3/c1-5-9(4,11)6-12-8(10)7(2)3/h5,11H,1-2,6H2,3-4H3/t9-/m1/s1
InChIKeyHMZNSXWPQGXPRD-SECBINFHSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate (CID 163045015) is [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate is C=C[C@@](C)(O)COC(=O)C(=C)C.
What is the InChIKey of [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate?
The InChIKey is HMZNSXWPQGXPRD-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-9(4,11)6-12-8(10)7(2)3/h5,11H,1-2,6H2,3-4H3/t9-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate?
[(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-methylbut-3-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).