2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one

C22H42O3 — CID 69239152

IUPAC2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one
SMILESCCCCC1OC(C)CC(C)(C)O1.CCCCCCC1CCCC1=O
InChIInChI=1S/C11H22O2.C11H20O/c1-5-6-7-10-12-9(2)8-11(3,4)13-10;1-2-3-4-5-7-10-8-6-9-11(10)12/h9-10H,5-8H2,1-4H3;10H,2-9H2,1H3
InChIKeyDJERZURXFYMHBK-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.43
Rot. Bonds8

About 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one

2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one (PubChem CID 69239152) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one.

Molecular Properties

Compound Name2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one
PubChem CID69239152
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one
SMILESCCCCC1OC(C)CC(C)(C)O1.CCCCCCC1CCCC1=O
InChIInChI=1S/C11H22O2.C11H20O/c1-5-6-7-10-12-9(2)8-11(3,4)13-10;1-2-3-4-5-7-10-8-6-9-11(10)12/h9-10H,5-8H2,1-4H3;10H,2-9H2,1H3
InChIKeyDJERZURXFYMHBK-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one with MolForge

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Related Compounds

(2R,6S)-4,4,6-trimethyl-2-octyl-1,3-dioxane
CID 98092863
2-decylcyclopentan-1-one
CID 12823821
2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-butylcyclohexan-1-one;ethene
CID 174843360
2-heptylcyclopentan-1-one;2-(2-pentylcyclopentyl)acetic acid
CID 18690762
hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
CID 151800654
4-hexyl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141093254

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one?
The IUPAC name of 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one (CID 69239152) is 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one.
What is the SMILES notation for 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one?
The canonical SMILES for 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one is CCCCC1OC(C)CC(C)(C)O1.CCCCCCC1CCCC1=O.
What is the InChIKey of 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one?
The InChIKey is DJERZURXFYMHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C11H20O/c1-5-6-7-10-12-9(2)8-11(3,4)13-10;1-2-3-4-5-7-10-8-6-9-11(10)12/h9-10H,5-8H2,1-4H3;10H,2-9H2,1H3.
What are the key properties of 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one?
2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one has a molecular weight of 354.58 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,4,6-trimethyl-1,3-dioxane;2-hexylcyclopentan-1-one is sourced from PubChem (CID 69239152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).