[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate

C17H22O4 — CID 162987784

IUPAC[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)Oc1cc(C)ccc1[C@H](C)COC(C)=O
InChIInChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+/t13-/m1/s1
InChIKeyNZQYJWRRXAUWML-XEVNVYFWSA-N
MW290.36 g/mol
LogP3.53
Rot. Bonds5

About [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate

[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate (PubChem CID 162987784) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID162987784
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)Oc1cc(C)ccc1[C@H](C)COC(C)=O
InChIInChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+/t13-/m1/s1
InChIKeyNZQYJWRRXAUWML-XEVNVYFWSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate (CID 162987784) is [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)Oc1cc(C)ccc1[C@H](C)COC(C)=O.
What is the InChIKey of [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate?
The InChIKey is NZQYJWRRXAUWML-XEVNVYFWSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+/t13-/m1/s1.
What are the key properties of [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate?
[2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162987784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).