[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate

C15H20O3 — CID 162958604

IUPAC[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1cc(C)ccc1[C@H](C)CO
InChIInChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1
InChIKeyWLQGAANKDYIUIO-DKRCXCIFSA-N
MW248.32 g/mol
LogP2.96
Rot. Bonds4

About [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate

[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate (PubChem CID 162958604) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
PubChem CID162958604
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1cc(C)ccc1[C@H](C)CO
InChIInChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1
InChIKeyWLQGAANKDYIUIO-DKRCXCIFSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate (CID 162958604) is [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)Oc1cc(C)ccc1[C@H](C)CO.
What is the InChIKey of [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The InChIKey is WLQGAANKDYIUIO-DKRCXCIFSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1.
What are the key properties of [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162958604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).