1-cyclohexyl-2,2-diethoxybutan-1-one

C14H26O3 — CID 140551504

IUPAC1-cyclohexyl-2,2-diethoxybutan-1-one
SMILESCCOC(CC)(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C14H26O3/c1-4-14(16-5-2,17-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3
InChIKeyDRYXIRXHACEAQE-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds7

About 1-cyclohexyl-2,2-diethoxybutan-1-one

1-cyclohexyl-2,2-diethoxybutan-1-one (PubChem CID 140551504) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-cyclohexyl-2,2-diethoxybutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2,2-diethoxybutan-1-one
PubChem CID140551504
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-cyclohexyl-2,2-diethoxybutan-1-one
SMILESCCOC(CC)(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C14H26O3/c1-4-14(16-5-2,17-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3
InChIKeyDRYXIRXHACEAQE-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.32
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 1-cyclohexyl-2,2-diethoxybutan-1-one?
The IUPAC name of 1-cyclohexyl-2,2-diethoxybutan-1-one (CID 140551504) is 1-cyclohexyl-2,2-diethoxybutan-1-one.
What is the SMILES notation for 1-cyclohexyl-2,2-diethoxybutan-1-one?
The canonical SMILES for 1-cyclohexyl-2,2-diethoxybutan-1-one is CCOC(CC)(OCC)C(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,2-diethoxybutan-1-one?
The InChIKey is DRYXIRXHACEAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-14(16-5-2,17-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3.
What are the key properties of 1-cyclohexyl-2,2-diethoxybutan-1-one?
1-cyclohexyl-2,2-diethoxybutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2-diethoxybutan-1-one is sourced from PubChem (CID 140551504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).