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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Related Compounds

N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide
CID 134101079
1-hex-2-enyl-4-methylbenzene
CID 54148468
1-[(Z)-hex-2-enyl]-3-methylbenzene
CID 101190405
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
2-(chloromethyl)-5-prop-2-enyl-1,3-benzodioxole
CID 154260196
(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
CID 71536900
7-pent-1-enyl-1,5-benzodioxepin-3-one
CID 75295641
[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134931096
2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 84819293
(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
CID 71529323
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178

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).