3-(3-methylbutyl)-1,2-dioxacyclododecane

C15H30O2 — CID 175233978

IUPAC3-(3-methylbutyl)-1,2-dioxacyclododecane
SMILESCC(C)CCC1CCCCCCCCCOO1
InChIInChI=1S/C15H30O2/c1-14(2)11-12-15-10-8-6-4-3-5-7-9-13-16-17-15/h14-15H,3-13H2,1-2H3
InChIKeyVQWHHJDBHLNCFT-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.87
Rot. Bonds3

About 3-(3-methylbutyl)-1,2-dioxacyclododecane

3-(3-methylbutyl)-1,2-dioxacyclododecane (PubChem CID 175233978) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1,2-dioxacyclododecane.

Molecular Properties

Compound Name3-(3-methylbutyl)-1,2-dioxacyclododecane
PubChem CID175233978
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3-(3-methylbutyl)-1,2-dioxacyclododecane
SMILESCC(C)CCC1CCCCCCCCCOO1
InChIInChI=1S/C15H30O2/c1-14(2)11-12-15-10-8-6-4-3-5-7-9-13-16-17-15/h14-15H,3-13H2,1-2H3
InChIKeyVQWHHJDBHLNCFT-UHFFFAOYSA-N
XLogP4.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-(oxan-2-yl)heptan-3-amine
CID 115834272
(2R)-4-[(2R)-oxan-2-yl]butan-2-ol
CID 11171126
5-methyl-1-(oxan-2-yl)hexan-3-amine
CID 115782296
3-(3-bromopropyl)dioxane
CID 19381996
(2R)-2-(2-methylpropyl)oxane
CID 58653197
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
1-chloro-2-(3-methylbutyl)cycloheptane
CID 63459310
1-cyclohexyl-3-(oxan-2-yl)propan-1-ol
CID 115802147
(2S)-2-(3-methylbutyl)-4-(2-methylpropyl)morpholine
CID 161175783
2-[[1-(3-methylbutyl)cyclohexyl]methyl]oxolane
CID 174522535
5-methyl-N-(oxan-2-ylmethyl)hexan-1-amine
CID 115325674
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-1,2-dioxacyclododecane?
The IUPAC name of 3-(3-methylbutyl)-1,2-dioxacyclododecane (CID 175233978) is 3-(3-methylbutyl)-1,2-dioxacyclododecane.
What is the SMILES notation for 3-(3-methylbutyl)-1,2-dioxacyclododecane?
The canonical SMILES for 3-(3-methylbutyl)-1,2-dioxacyclododecane is CC(C)CCC1CCCCCCCCCOO1.
What is the InChIKey of 3-(3-methylbutyl)-1,2-dioxacyclododecane?
The InChIKey is VQWHHJDBHLNCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-14(2)11-12-15-10-8-6-4-3-5-7-9-13-16-17-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-1,2-dioxacyclododecane?
3-(3-methylbutyl)-1,2-dioxacyclododecane has a molecular weight of 242.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1,2-dioxacyclododecane is sourced from PubChem (CID 175233978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).