1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone

C16H20O4 — CID 43800920

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H20O4/c1-11-3-2-4-13(7-11)18-9-14(17)12-5-6-15-16(8-12)20-10-19-15/h5-6,8,11,13H,2-4,7,9-10H2,1H3
InChIKeyUUMIYLXTLVHASZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.19
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone

1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone (PubChem CID 43800920) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
PubChem CID43800920
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H20O4/c1-11-3-2-4-13(7-11)18-9-14(17)12-5-6-15-16(8-12)20-10-19-15/h5-6,8,11,13H,2-4,7,9-10H2,1H3
InChIKeyUUMIYLXTLVHASZ-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800872
1-(1,3-benzodioxol-5-yl)-2-(2-cyclobutylethoxy)ethanone
CID 114157694
1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62331814
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072
1-(furan-2-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800878
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
2-(3-methylcyclohexyl)oxy-1-(1-methylpyrrol-2-yl)ethanone
CID 43800873
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782490
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
1-(1,3-benzodioxol-5-yl)-2-[cyclobutylmethyl(ethyl)amino]ethanone
CID 107399799
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635121

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone (CID 43800920) is 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone is CC1CCCC(OCC(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone?
The InChIKey is UUMIYLXTLVHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-3-2-4-13(7-11)18-9-14(17)12-5-6-15-16(8-12)20-10-19-15/h5-6,8,11,13H,2-4,7,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone?
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone has a molecular weight of 276.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 43800920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).