methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate

C16H20O3 — CID 54045829

IUPACmethyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
SMILESC=CCc1cc(CCC(=O)OC)cc(CC=C)c1O
InChIInChI=1S/C16H20O3/c1-4-6-13-10-12(8-9-15(17)19-3)11-14(7-5-2)16(13)18/h4-5,10-11,18H,1-2,6-9H2,3H3
InChIKeyLPNHAPGAXKWSDZ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.95
Rot. Bonds7

About methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate

methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate (PubChem CID 54045829) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
PubChem CID54045829
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
SMILESC=CCc1cc(CCC(=O)OC)cc(CC=C)c1O
InChIInChI=1S/C16H20O3/c1-4-6-13-10-12(8-9-15(17)19-3)11-14(7-5-2)16(13)18/h4-5,10-11,18H,1-2,6-9H2,3H3
InChIKeyLPNHAPGAXKWSDZ-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.95
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

[3-[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxy]-2,2-bis[3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoyloxymethyl]propyl] 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 88637919
2,6-bis(prop-2-enyl)-4-propylphenol
CID 67656083
3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanal
CID 88801025
methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
CID 160571031
[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
CID 174367755
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
4-[[3,5-bis[[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]methyl]phenyl]methyl]-2,6-bis(prop-2-enyl)phenol
CID 67817993
methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
CID 21450289
3-prop-2-enoxyprop-1-ene;2,4,6-tris(prop-2-enyl)phenol
CID 67855244
4-(chloromethyl)-2,6-bis(prop-2-enyl)phenol
CID 70573204
methyl 3-[4-hydroxy-3,5-bis[(4-methylphenyl)sulfanyl]phenyl]propanoate
CID 101010779
1-[4-methoxy-3,5-bis(prop-2-enyl)phenyl]ethanone
CID 54517444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate (CID 54045829) is methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate is C=CCc1cc(CCC(=O)OC)cc(CC=C)c1O.
What is the InChIKey of methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
The InChIKey is LPNHAPGAXKWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-6-13-10-12(8-9-15(17)19-3)11-14(7-5-2)16(13)18/h4-5,10-11,18H,1-2,6-9H2,3H3.
What are the key properties of methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate?
methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate has a molecular weight of 260.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate is sourced from PubChem (CID 54045829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).