[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate

C13H14O4 — CID 101031330

IUPAC[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-6-5-7-12(8-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKeyRJCMPHWISJEADP-ZDUSSCGKSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds4

About [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate

[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate (PubChem CID 101031330) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
PubChem CID101031330
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-6-5-7-12(8-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChIKeyRJCMPHWISJEADP-ZDUSSCGKSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
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

1-(3-fluorophenyl)prop-2-enyl acetate
CID 18187447
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
CID 175208386
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-[(3R)-hex-1-en-3-yl]oxyphenyl] acetate
CID 102471013
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate?
The IUPAC name of [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate (CID 101031330) is [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate.
What is the SMILES notation for [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate?
The canonical SMILES for [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate is C=C[C@H](OC(C)=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate?
The InChIKey is RJCMPHWISJEADP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-6-5-7-12(8-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1.
What are the key properties of [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate?
[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate has a molecular weight of 234.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate is sourced from PubChem (CID 101031330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).