1'-Acetoxychavicol Acetate

C13H14O4 — CID 119104

IUPAC[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
SMILESCC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
InChIInChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKeyJAMQIUWGGBSIKZ-ZDUSSCGKSA-N
MW234.25 g/mol
LogP2.20
Rot. Bonds6

About 1'-Acetoxychavicol Acetate

1'-Acetoxychavicol Acetate (PubChem CID 119104) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name1'-Acetoxychavicol Acetate
PubChem CID119104
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
SMILESCC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
InChIInChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKeyJAMQIUWGGBSIKZ-ZDUSSCGKSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity290

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Octinoxate
CID 5355130
Cyclofenil
CID 2898
Yangonin
CID 5281575
4-Methylphenyl acetate
CID 8797
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Eugenyl Acetate
CID 7136
Methylumbelliferone
CID 10748
4-Methoxybenzyl acetate
CID 7695
4-Methoxybenzyl formate
CID 61054
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester
CID 21630
Amiloxate
CID 1549789

Frequently Asked Questions

What is the IUPAC name of 1'-Acetoxychavicol Acetate?
The IUPAC name of 1'-Acetoxychavicol Acetate (CID 119104) is [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate.
What is the SMILES notation for 1'-Acetoxychavicol Acetate?
The canonical SMILES for 1'-Acetoxychavicol Acetate is CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C.
What is the InChIKey of 1'-Acetoxychavicol Acetate?
The InChIKey is JAMQIUWGGBSIKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1.
What are the key properties of 1'-Acetoxychavicol Acetate?
1'-Acetoxychavicol Acetate has a molecular weight of 234.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-Acetoxychavicol Acetate is sourced from PubChem (CID 119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).