1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one

C17H32O3 — CID 67442584

IUPAC1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one
SMILESCCOC(CC1CCCC1C(=O)CC(C)(C)C)OCC
InChIInChI=1S/C17H32O3/c1-6-19-16(20-7-2)11-13-9-8-10-14(13)15(18)12-17(3,4)5/h13-14,16H,6-12H2,1-5H3
InChIKeyWAZZHWQWEHQKCG-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one

1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one (PubChem CID 67442584) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one
PubChem CID67442584
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one
SMILESCCOC(CC1CCCC1C(=O)CC(C)(C)C)OCC
InChIInChI=1S/C17H32O3/c1-6-19-16(20-7-2)11-13-9-8-10-14(13)15(18)12-17(3,4)5/h13-14,16H,6-12H2,1-5H3
InChIKeyWAZZHWQWEHQKCG-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.20
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-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one (CID 67442584) is 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one is CCOC(CC1CCCC1C(=O)CC(C)(C)C)OCC.
What is the InChIKey of 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one?
The InChIKey is WAZZHWQWEHQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-19-16(20-7-2)11-13-9-8-10-14(13)15(18)12-17(3,4)5/h13-14,16H,6-12H2,1-5H3.
What are the key properties of 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one?
1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one has a molecular weight of 284.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67442584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).