1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone

C15H18O3 — CID 129262168

IUPAC1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone
SMILESCCC/C=C/Cc1ccc2c(c1)O[C@H](C(C)=O)O2
InChIInChI=1S/C15H18O3/c1-3-4-5-6-7-12-8-9-13-14(10-12)18-15(17-13)11(2)16/h5-6,8-10,15H,3-4,7H2,1-2H3/b6-5+/t15-/m1/s1
InChIKeyWFNBHSWRACPZRO-LLYBFZRZSA-N
MW246.31 g/mol
LogP3.27
Rot. Bonds5

About 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone

1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone (PubChem CID 129262168) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone
PubChem CID129262168
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone
SMILESCCC/C=C/Cc1ccc2c(c1)O[C@H](C(C)=O)O2
InChIInChI=1S/C15H18O3/c1-3-4-5-6-7-12-8-9-13-14(10-12)18-15(17-13)11(2)16/h5-6,8-10,15H,3-4,7H2,1-2H3/b6-5+/t15-/m1/s1
InChIKeyWFNBHSWRACPZRO-LLYBFZRZSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone?
The IUPAC name of 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone (CID 129262168) is 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone.
What is the SMILES notation for 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone?
The canonical SMILES for 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone is CCC/C=C/Cc1ccc2c(c1)O[C@H](C(C)=O)O2.
What is the InChIKey of 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone?
The InChIKey is WFNBHSWRACPZRO-LLYBFZRZSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-4-5-6-7-12-8-9-13-14(10-12)18-15(17-13)11(2)16/h5-6,8-10,15H,3-4,7H2,1-2H3/b6-5+/t15-/m1/s1.
What are the key properties of 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone?
1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone has a molecular weight of 246.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-[(E)-hex-2-enyl]-1,3-benzodioxol-2-yl]ethanone is sourced from PubChem (CID 129262168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).