1-(4,4-dimethylcyclohexyl)-2-propoxyethanone

C13H24O2 — CID 79567432

IUPAC1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
SMILESCCCOCC(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H24O2/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11H,4-10H2,1-3H3
InChIKeyVHIKVERSQMCEOE-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds5

About 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone

1-(4,4-dimethylcyclohexyl)-2-propoxyethanone (PubChem CID 79567432) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
PubChem CID79567432
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
SMILESCCCOCC(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H24O2/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11H,4-10H2,1-3H3
InChIKeyVHIKVERSQMCEOE-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-octoxyethanone
CID 104751834
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
1-(5-methyloxolan-3-yl)-2-propoxyethanone
CID 115783118
2-(2-aminoethoxy)-1-cyclopropylethanone
CID 116591061
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-cyclopentyl-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178926
2-propoxy-1-pyrrolidin-2-ylethanone
CID 116547460
1-(3-ethyl-1,4-dithian-2-yl)-2-propoxyethanone
CID 115386079
2-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]acetamide
CID 106235196
1-(1-hydroxycyclopentyl)-2-propoxyethanone
CID 103447635
1-cyclohexyl-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448351
3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
CID 114191901

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone (CID 79567432) is 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone is CCCOCC(=O)C1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone?
The InChIKey is VHIKVERSQMCEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11H,4-10H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone?
1-(4,4-dimethylcyclohexyl)-2-propoxyethanone has a molecular weight of 212.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanone is sourced from PubChem (CID 79567432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).