1-cyclohexyl-2,2,2-triethoxyethanone

C14H26O4 — CID 140551502

IUPAC1-cyclohexyl-2,2,2-triethoxyethanone
SMILESCCOC(OCC)(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C14H26O4/c1-4-16-14(17-5-2,18-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3
InChIKeyALSRSAZICOSMON-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds8

About 1-cyclohexyl-2,2,2-triethoxyethanone

1-cyclohexyl-2,2,2-triethoxyethanone (PubChem CID 140551502) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-cyclohexyl-2,2,2-triethoxyethanone.

Molecular Properties

Compound Name1-cyclohexyl-2,2,2-triethoxyethanone
PubChem CID140551502
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-cyclohexyl-2,2,2-triethoxyethanone
SMILESCCOC(OCC)(OCC)C(=O)C1CCCCC1
InChIInChI=1S/C14H26O4/c1-4-16-14(17-5-2,18-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3
InChIKeyALSRSAZICOSMON-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,2,2-triethoxyethanone?
The IUPAC name of 1-cyclohexyl-2,2,2-triethoxyethanone (CID 140551502) is 1-cyclohexyl-2,2,2-triethoxyethanone.
What is the SMILES notation for 1-cyclohexyl-2,2,2-triethoxyethanone?
The canonical SMILES for 1-cyclohexyl-2,2,2-triethoxyethanone is CCOC(OCC)(OCC)C(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,2,2-triethoxyethanone?
The InChIKey is ALSRSAZICOSMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-16-14(17-5-2,18-6-3)13(15)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3.
What are the key properties of 1-cyclohexyl-2,2,2-triethoxyethanone?
1-cyclohexyl-2,2,2-triethoxyethanone has a molecular weight of 258.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2,2-triethoxyethanone is sourced from PubChem (CID 140551502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).