[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate

C13H16O4 — CID 23725772

IUPAC[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
SMILESCOc1cc(/C=C/CCOC(C)=O)ccc1O
InChIInChI=1S/C13H16O4/c1-10(14)17-8-4-3-5-11-6-7-12(15)13(9-11)16-2/h3,5-7,9,15H,4,8H2,1-2H3/b5-3+
InChIKeyKLRIPGUKDNOFIB-HWKANZROSA-N
MW236.27 g/mol
LogP2.37
Rot. Bonds5

About [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate

[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate (PubChem CID 23725772) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
PubChem CID23725772
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
SMILESCOc1cc(/C=C/CCOC(C)=O)ccc1O
InChIInChI=1S/C13H16O4/c1-10(14)17-8-4-3-5-11-6-7-12(15)13(9-11)16-2/h3,5-7,9,15H,4,8H2,1-2H3/b5-3+
InChIKeyKLRIPGUKDNOFIB-HWKANZROSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyacetamide;2-methoxy-4-prop-1-enylphenol
CID 162206225
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate?
The IUPAC name of [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate (CID 23725772) is [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate?
The canonical SMILES for [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate is COc1cc(/C=C/CCOC(C)=O)ccc1O.
What is the InChIKey of [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate?
The InChIKey is KLRIPGUKDNOFIB-HWKANZROSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)17-8-4-3-5-11-6-7-12(15)13(9-11)16-2/h3,5-7,9,15H,4,8H2,1-2H3/b5-3+.
What are the key properties of [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate?
[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate is sourced from PubChem (CID 23725772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).