[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate

C13H18O3 — CID 175303844

IUPAC[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-5-12(14)15-10-8-6-7-9-11(10)16-13(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYBGKBGGFBSGJPF-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.18
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate

[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate (PubChem CID 175303844) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
PubChem CID175303844
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-5-12(14)15-10-8-6-7-9-11(10)16-13(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYBGKBGGFBSGJPF-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[2-(hydroxymethyl)phenyl] propanoate
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2-propanoyloxybenzoate
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[2-(2-methylphenyl)phenyl] propanoate
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(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(pentylamino)phenyl] propanoate
CID 90097401
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
[2-(2-sulfanylacetyl)phenyl] propanoate
CID 87997149
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
phenyl propanoate
CID 161258381
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate (CID 175303844) is [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate is CCC(=O)Oc1ccccc1OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate?
The InChIKey is YBGKBGGFBSGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-12(14)15-10-8-6-7-9-11(10)16-13(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate?
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate has a molecular weight of 222.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate is sourced from PubChem (CID 175303844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).