3-(3,3-diethoxypropyl)cyclohexan-1-one

C13H24O3 — CID 102015952

IUPAC3-(3,3-diethoxypropyl)cyclohexan-1-one
SMILESCCOC(CCC1CCCC(=O)C1)OCC
InChIInChI=1S/C13H24O3/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h11,13H,3-10H2,1-2H3
InChIKeyBWDPFKUIOLTIFO-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds7

About 3-(3,3-diethoxypropyl)cyclohexan-1-one

3-(3,3-diethoxypropyl)cyclohexan-1-one (PubChem CID 102015952) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)cyclohexan-1-one
PubChem CID102015952
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(3,3-diethoxypropyl)cyclohexan-1-one
SMILESCCOC(CCC1CCCC(=O)C1)OCC
InChIInChI=1S/C13H24O3/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h11,13H,3-10H2,1-2H3
InChIKeyBWDPFKUIOLTIFO-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)cyclohexan-1-one?
The IUPAC name of 3-(3,3-diethoxypropyl)cyclohexan-1-one (CID 102015952) is 3-(3,3-diethoxypropyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)cyclohexan-1-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)cyclohexan-1-one is CCOC(CCC1CCCC(=O)C1)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)cyclohexan-1-one?
The InChIKey is BWDPFKUIOLTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h11,13H,3-10H2,1-2H3.
What are the key properties of 3-(3,3-diethoxypropyl)cyclohexan-1-one?
3-(3,3-diethoxypropyl)cyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)cyclohexan-1-one is sourced from PubChem (CID 102015952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).