[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate

C16H22O4 — CID 163013091

IUPAC[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1cc(C)ccc1[C@](C)(CO)OC
InChIInChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m0/s1
InChIKeyQKESIZAEBRXOLV-VDTUPGDHSA-N
MW278.35 g/mol
LogP2.72
Rot. Bonds5

About [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate

[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate (PubChem CID 163013091) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
PubChem CID163013091
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1cc(C)ccc1[C@](C)(CO)OC
InChIInChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m0/s1
InChIKeyQKESIZAEBRXOLV-VDTUPGDHSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate (CID 163013091) is [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)Oc1cc(C)ccc1[C@](C)(CO)OC.
What is the InChIKey of [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
The InChIKey is QKESIZAEBRXOLV-VDTUPGDHSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m0/s1.
What are the key properties of [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate?
[2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1-hydroxy-2-methoxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163013091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).