[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate

C13H16O3 — CID 10955082

IUPAC[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-4-5-13(16-10(2)14)11-6-8-12(15-3)9-7-11/h4,6-9,13H,1,5H2,2-3H3/t13-/m1/s1
InChIKeyDNXCQQFPEVDARG-CYBMUJFWSA-N
MW220.27 g/mol
LogP2.88
Rot. Bonds5

About [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate

[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate (PubChem CID 10955082) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
PubChem CID10955082
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-4-5-13(16-10(2)14)11-6-8-12(15-3)9-7-11/h4,6-9,13H,1,5H2,2-3H3/t13-/m1/s1
InChIKeyDNXCQQFPEVDARG-CYBMUJFWSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate
CID 174735111
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
CID 168763649
CID 168763649
1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
1-(4-bromophenyl)but-3-enyl propanoate
CID 101494371
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
ethane;1-hex-5-en-3-yl-4-methoxybenzene
CID 142172169
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate?
The IUPAC name of [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate (CID 10955082) is [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate?
The InChIKey is DNXCQQFPEVDARG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-13(16-10(2)14)11-6-8-12(15-3)9-7-11/h4,6-9,13H,1,5H2,2-3H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate?
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate is sourced from PubChem (CID 10955082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).