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

C16H20O3 — CID 174367755

IUPAC[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
SMILESC=CCc1cc(OC(=O)CCC)cc(CC=C)c1O
InChIInChI=1S/C16H20O3/c1-4-7-12-10-14(19-15(17)9-6-3)11-13(8-5-2)16(12)18/h4-5,10-11,18H,1-2,6-9H2,3H3
InChIKeyXTBUSCGFKBFSIN-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.55
Rot. Bonds7

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

[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate (PubChem CID 174367755) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate.

Molecular Properties

Compound Name[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
PubChem CID174367755
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
SMILESC=CCc1cc(OC(=O)CCC)cc(CC=C)c1O
InChIInChI=1S/C16H20O3/c1-4-7-12-10-14(19-15(17)9-6-3)11-13(8-5-2)16(12)18/h4-5,10-11,18H,1-2,6-9H2,3H3
InChIKeyXTBUSCGFKBFSIN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 54045829
2,6-bis(prop-2-enyl)-4-propylphenol
CID 67656083
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
4-hydroxy-3,5-bis(prop-2-enyl)benzamide
CID 70425276
[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
(4-hydroxy-3,5-diiodophenyl) pentanoate
CID 155166186
phenyl butanoate
CID 20354
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
CID 143570713
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate?
The IUPAC name of [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate (CID 174367755) is [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate.
What is the SMILES notation for [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate?
The canonical SMILES for [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate is C=CCc1cc(OC(=O)CCC)cc(CC=C)c1O.
What is the InChIKey of [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate?
The InChIKey is XTBUSCGFKBFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-7-12-10-14(19-15(17)9-6-3)11-13(8-5-2)16(12)18/h4-5,10-11,18H,1-2,6-9H2,3H3.
What are the key properties of [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate?
[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate has a molecular weight of 260.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate is sourced from PubChem (CID 174367755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).