2-(2,2-diethoxyethyl)cyclohexan-1-one

C12H22O3 — CID 568502

IUPAC2-(2,2-diethoxyethyl)cyclohexan-1-one
SMILESCCOC(CC1CCCCC1=O)OCC
InChIInChI=1S/C12H22O3/c1-3-14-12(15-4-2)9-10-7-5-6-8-11(10)13/h10,12H,3-9H2,1-2H3
InChIKeyMPACAQJPKFOPLB-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About 2-(2,2-diethoxyethyl)cyclohexan-1-one

2-(2,2-diethoxyethyl)cyclohexan-1-one (PubChem CID 568502) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)cyclohexan-1-one
PubChem CID568502
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(2,2-diethoxyethyl)cyclohexan-1-one
SMILESCCOC(CC1CCCCC1=O)OCC
InChIInChI=1S/C12H22O3/c1-3-14-12(15-4-2)9-10-7-5-6-8-11(10)13/h10,12H,3-9H2,1-2H3
InChIKeyMPACAQJPKFOPLB-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
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 2-(2,2-diethoxyethyl)cyclohexan-1-one?
The IUPAC name of 2-(2,2-diethoxyethyl)cyclohexan-1-one (CID 568502) is 2-(2,2-diethoxyethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(2,2-diethoxyethyl)cyclohexan-1-one?
The canonical SMILES for 2-(2,2-diethoxyethyl)cyclohexan-1-one is CCOC(CC1CCCCC1=O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)cyclohexan-1-one?
The InChIKey is MPACAQJPKFOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-14-12(15-4-2)9-10-7-5-6-8-11(10)13/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)cyclohexan-1-one?
2-(2,2-diethoxyethyl)cyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)cyclohexan-1-one is sourced from PubChem (CID 568502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).