[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate

C13H16O4 — CID 135001864

IUPAC[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate
SMILESCOc1cccc(OC)c1C/C=C/OC(C)=O
InChIInChI=1S/C13H16O4/c1-10(14)17-9-5-6-11-12(15-2)7-4-8-13(11)16-3/h4-5,7-9H,6H2,1-3H3/b9-5+
InChIKeyXYVNQXGUXWZXKG-WEVVVXLNSA-N
MW236.27 g/mol
LogP2.32
Rot. Bonds5

About [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate

[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate (PubChem CID 135001864) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate
PubChem CID135001864
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate
SMILESCOc1cccc(OC)c1C/C=C/OC(C)=O
InChIInChI=1S/C13H16O4/c1-10(14)17-9-5-6-11-12(15-2)7-4-8-13(11)16-3/h4-5,7-9H,6H2,1-3H3/b9-5+
InChIKeyXYVNQXGUXWZXKG-WEVVVXLNSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-1-enyl] acetate
CID 13396779
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
(2-hydroxy-6-methoxyphenyl)methyl acetate
CID 162054633
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
2-[(E)-4-hydroxybut-2-enyl]-3-methoxyphenol
CID 67673367
(E)-4-(2,6-dimethoxyphenyl)-2-ethylbut-2-enoic acid
CID 67666661
N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 18718180
2-[2-(2,6-dimethoxyphenyl)ethylidene]pentanoic acid
CID 67665909
acetyl 2,6-dimethoxybenzoate
CID 57154954
CID 140659605
CID 140659605
2-[(E)-but-2-en-2-yl]-1,3-dimethoxybenzene
CID 119094700
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate?
The IUPAC name of [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate (CID 135001864) is [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate?
The canonical SMILES for [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate is COc1cccc(OC)c1C/C=C/OC(C)=O.
What is the InChIKey of [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate?
The InChIKey is XYVNQXGUXWZXKG-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)17-9-5-6-11-12(15-2)7-4-8-13(11)16-3/h4-5,7-9H,6H2,1-3H3/b9-5+.
What are the key properties of [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate?
[(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,6-dimethoxyphenyl)prop-1-enyl] acetate is sourced from PubChem (CID 135001864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).