6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione

C16H20O4 — CID 86228587

IUPAC6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione
SMILESCC1(CC(=O)CCCC(=O)c2ccccc2)OCCO1
InChIInChI=1S/C16H20O4/c1-16(19-10-11-20-16)12-14(17)8-5-9-15(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyXTSJEFKDIHXLJP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.76
Rot. Bonds7

About 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione

6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione (PubChem CID 86228587) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione.

Molecular Properties

Compound Name6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione
PubChem CID86228587
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione
SMILESCC1(CC(=O)CCCC(=O)c2ccccc2)OCCO1
InChIInChI=1S/C16H20O4/c1-16(19-10-11-20-16)12-14(17)8-5-9-15(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyXTSJEFKDIHXLJP-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione?
The IUPAC name of 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione (CID 86228587) is 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione.
What is the SMILES notation for 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione?
The canonical SMILES for 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione is CC1(CC(=O)CCCC(=O)c2ccccc2)OCCO1.
What is the InChIKey of 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione?
The InChIKey is XTSJEFKDIHXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(19-10-11-20-16)12-14(17)8-5-9-15(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione?
6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione has a molecular weight of 276.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione is sourced from PubChem (CID 86228587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).