3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene

C23H32O3 — CID 174278458

IUPAC3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene
SMILESCC(=O)CC(O)(C(C)=O)C(C)C.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H16O3.2C7H8/c1-6(2)9(12,8(4)11)5-7(3)10;2*1-7-5-3-2-4-6-7/h6,12H,5H2,1-4H3;2*2-6H,1H3
InChIKeyPBSOKURNXLNSFC-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.93
Rot. Bonds4

About 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene

3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene (PubChem CID 174278458) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene.

Molecular Properties

Compound Name3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene
PubChem CID174278458
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene
SMILESCC(=O)CC(O)(C(C)=O)C(C)C.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C9H16O3.2C7H8/c1-6(2)9(12,8(4)11)5-7(3)10;2*1-7-5-3-2-4-6-7/h6,12H,5H2,1-4H3;2*2-6H,1H3
InChIKeyPBSOKURNXLNSFC-UHFFFAOYSA-N
XLogP4.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene?
The IUPAC name of 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene (CID 174278458) is 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene.
What is the SMILES notation for 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene?
The canonical SMILES for 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene is CC(=O)CC(O)(C(C)=O)C(C)C.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene?
The InChIKey is PBSOKURNXLNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.2C7H8/c1-6(2)9(12,8(4)11)5-7(3)10;2*1-7-5-3-2-4-6-7/h6,12H,5H2,1-4H3;2*2-6H,1H3.
What are the key properties of 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene?
3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene has a molecular weight of 356.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propan-2-ylhexane-2,5-dione;toluene is sourced from PubChem (CID 174278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).