1-(4-hydroxyphenyl)propan-2-yl but-3-enoate

C13H16O3 — CID 67841944

IUPAC1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-13(15)16-10(2)9-11-5-7-12(14)8-6-11/h3,5-8,10,14H,1,4,9H2,2H3
InChIKeyADQAGAZIVLLROV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate

1-(4-hydroxyphenyl)propan-2-yl but-3-enoate (PubChem CID 67841944) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
PubChem CID67841944
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
SMILESC=CCC(=O)OC(C)Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-13(15)16-10(2)9-11-5-7-12(14)8-6-11/h3,5-8,10,14H,1,4,9H2,2H3
InChIKeyADQAGAZIVLLROV-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-hydroxyphenyl)phenyl]propan-2-yl but-3-enoate
CID 67841946
4-(4-but-3-enoyloxypentyl)benzoic acid
CID 67841942
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
phenylmethanethiol;1-phenylpropan-2-yl 2-aminoacetate
CID 142299066
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
benzyl but-3-enoate
CID 11019385
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
CID 22273752
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate?
The IUPAC name of 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate (CID 67841944) is 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate.
What is the SMILES notation for 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate?
The canonical SMILES for 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate is C=CCC(=O)OC(C)Cc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate?
The InChIKey is ADQAGAZIVLLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-13(15)16-10(2)9-11-5-7-12(14)8-6-11/h3,5-8,10,14H,1,4,9H2,2H3.
What are the key properties of 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate?
1-(4-hydroxyphenyl)propan-2-yl but-3-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)propan-2-yl but-3-enoate is sourced from PubChem (CID 67841944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).