4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane

C13H24O — CID 91243411

IUPAC4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane
SMILESCCCCCC(C)CC12CC(O1)C2C
InChIInChI=1S/C13H24O/c1-4-5-6-7-10(2)8-13-9-12(14-13)11(13)3/h10-12H,4-9H2,1-3H3
InChIKeyGRCHKTBYPADAAJ-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.77
Rot. Bonds6

About 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane

4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane (PubChem CID 91243411) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane.

Molecular Properties

Compound Name4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane
PubChem CID91243411
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane
SMILESCCCCCC(C)CC12CC(O1)C2C
InChIInChI=1S/C13H24O/c1-4-5-6-7-10(2)8-13-9-12(14-13)11(13)3/h10-12H,4-9H2,1-3H3
InChIKeyGRCHKTBYPADAAJ-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(9-methylhexadecyl)-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 144515173
6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane?
The IUPAC name of 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane (CID 91243411) is 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane.
What is the SMILES notation for 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane?
The canonical SMILES for 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane is CCCCCC(C)CC12CC(O1)C2C.
What is the InChIKey of 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane?
The InChIKey is GRCHKTBYPADAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-5-6-7-10(2)8-13-9-12(14-13)11(13)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane?
4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane has a molecular weight of 196.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylheptyl)-2-oxabicyclo[1.1.1]pentane is sourced from PubChem (CID 91243411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).