2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one

C19H32O4 — CID 13445935

IUPAC2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one
SMILESCCOC(CC(OCC)C1CCCCC1=O)C1CCCCC1=O
InChIInChI=1S/C19H32O4/c1-3-22-18(14-9-5-7-11-16(14)20)13-19(23-4-2)15-10-6-8-12-17(15)21/h14-15,18-19H,3-13H2,1-2H3
InChIKeySLQPETWBRBJLKN-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.71
Rot. Bonds8

About 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one

2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one (PubChem CID 13445935) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one
PubChem CID13445935
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one
SMILESCCOC(CC(OCC)C1CCCCC1=O)C1CCCCC1=O
InChIInChI=1S/C19H32O4/c1-3-22-18(14-9-5-7-11-16(14)20)13-19(23-4-2)15-10-6-8-12-17(15)21/h14-15,18-19H,3-13H2,1-2H3
InChIKeySLQPETWBRBJLKN-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one?
The IUPAC name of 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one (CID 13445935) is 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one.
What is the SMILES notation for 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one?
The canonical SMILES for 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one is CCOC(CC(OCC)C1CCCCC1=O)C1CCCCC1=O.
What is the InChIKey of 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one?
The InChIKey is SLQPETWBRBJLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-22-18(14-9-5-7-11-16(14)20)13-19(23-4-2)15-10-6-8-12-17(15)21/h14-15,18-19H,3-13H2,1-2H3.
What are the key properties of 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one?
2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one has a molecular weight of 324.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one is sourced from PubChem (CID 13445935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).