4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one

C14H18O3 — CID 83911896

IUPAC4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
SMILESCC(=O)CC(c1cccc2c1OCO2)C(C)C
InChIInChI=1S/C14H18O3/c1-9(2)12(7-10(3)15)11-5-4-6-13-14(11)17-8-16-13/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYDIQKCOSJLNWME-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.13
Rot. Bonds4

About 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one

4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one (PubChem CID 83911896) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
PubChem CID83911896
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
SMILESCC(=O)CC(c1cccc2c1OCO2)C(C)C
InChIInChI=1S/C14H18O3/c1-9(2)12(7-10(3)15)11-5-4-6-13-14(11)17-8-16-13/h4-6,9,12H,7-8H2,1-3H3
InChIKeyYDIQKCOSJLNWME-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one (CID 83911896) is 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one is CC(=O)CC(c1cccc2c1OCO2)C(C)C.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one?
The InChIKey is YDIQKCOSJLNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)12(7-10(3)15)11-5-4-6-13-14(11)17-8-16-13/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one?
4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one has a molecular weight of 234.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one is sourced from PubChem (CID 83911896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).