[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate

C13H13ClO4 — CID 46884765

IUPAC[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-4-12(17-8(2)15)10-5-6-13(11(14)7-10)18-9(3)16/h4-7,12H,1H2,2-3H3/t12-/m0/s1
InChIKeyIHEXGCPAIRMEIP-LBPRGKRZSA-N
MW268.70 g/mol
LogP3.06
Rot. Bonds4

About [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate

[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate (PubChem CID 46884765) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
PubChem CID46884765
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-4-12(17-8(2)15)10-5-6-13(11(14)7-10)18-9(3)16/h4-7,12H,1H2,2-3H3/t12-/m0/s1
InChIKeyIHEXGCPAIRMEIP-LBPRGKRZSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.06
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-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542
[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
CID 101031330
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(3-fluorophenyl)prop-2-enyl acetate
CID 18187447
[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate
CID 110175364
(2-chloro-4-nitrophenyl) acetate
CID 14345185
[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
CID 54197751
ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
CID 131974450
methyl 2-[acetyloxy-[3-chloro-4-(difluoromethoxy)phenyl]methyl]prop-2-enoate
CID 129247958

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate?
The IUPAC name of [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate (CID 46884765) is [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate.
What is the SMILES notation for [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate?
The canonical SMILES for [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate is C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(Cl)c1.
What is the InChIKey of [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate?
The InChIKey is IHEXGCPAIRMEIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-4-12(17-8(2)15)10-5-6-13(11(14)7-10)18-9(3)16/h4-7,12H,1H2,2-3H3/t12-/m0/s1.
What are the key properties of [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate?
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate has a molecular weight of 268.70 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate is sourced from PubChem (CID 46884765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).