1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone

C15H16O3 — CID 134884648

IUPAC1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
SMILESCCCCC#Cc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C15H16O3/c1-3-4-5-6-7-12-8-14-15(18-10-17-14)9-13(12)11(2)16/h8-9H,3-5,10H2,1-2H3
InChIKeyWFDLHLCAJJHRRY-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.16
Rot. Bonds3

About 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone

1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone (PubChem CID 134884648) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
PubChem CID134884648
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
SMILESCCCCC#Cc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C15H16O3/c1-3-4-5-6-7-12-8-14-15(18-10-17-14)9-13(12)11(2)16/h8-9H,3-5,10H2,1-2H3
InChIKeyWFDLHLCAJJHRRY-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
CID 175639689
ethane;5-(6-methoxy-1,3-benzodioxol-5-yl)pent-4-yn-1-ol;N-methylpropan-1-amine
CID 143720768
N-(1,3-benzodioxol-5-yl)oct-2-ynamide
CID 10825173
6-amino-N-butyl-N-(2-hydroxyethyl)-1,3-benzodioxole-5-carboxamide
CID 103542913
5-(4-bromobut-1-ynyl)-6-(3-bromoprop-1-ynyl)-1,3-benzodioxole
CID 170457212
2-hex-1-ynylbenzoyl chloride
CID 10727684
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
2-fluoro-N-(2-hex-1-ynylphenyl)benzamide
CID 102450592
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893

Frequently Asked Questions

What is the IUPAC name of 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone (CID 134884648) is 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone is CCCCC#Cc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is WFDLHLCAJJHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-4-5-6-7-12-8-14-15(18-10-17-14)9-13(12)11(2)16/h8-9H,3-5,10H2,1-2H3.
What are the key properties of 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone?
1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 244.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 134884648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).