4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane

C17H32O — CID 143264216

IUPAC4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)CCCC1CCC2(C)OC2C1
InChIInChI=1S/C17H32O/c1-4-6-8-14(5-2)9-7-10-15-11-12-17(3)16(13-15)18-17/h14-16H,4-13H2,1-3H3
InChIKeyHRQRDAUNMMLEGT-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.33
Rot. Bonds8

About 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane

4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 143264216) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID143264216
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)CCCC1CCC2(C)OC2C1
InChIInChI=1S/C17H32O/c1-4-6-8-14(5-2)9-7-10-15-11-12-17(3)16(13-15)18-17/h14-16H,4-13H2,1-3H3
InChIKeyHRQRDAUNMMLEGT-UHFFFAOYSA-N
XLogP5.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,3-dimethyloxiran-2-yl)propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane;3-[3-(2-ethylhexoxy)-3-(6-methyl-3-bicyclo[4.1.0]heptanyl)butyl]-2,2-dimethyloxirane
CID 143374633
1-(4-butyloctyl)-3-methylcyclopentane
CID 123934919
N,N-diethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanamide
CID 59720788
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
1,3-bis(2-ethylhexyl)cyclohexane;oxirane
CID 88727038
1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 143295930
[4-ethyl-1-(2-ethylhexyl)cyclohexyl]methanamine
CID 65393906
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984
1-(2-ethylhexyl)-4-propylcycloheptan-1-ol
CID 65090653
butylcyclohexane;4-ethylundecane
CID 174961774
N-(2-ethylhexyl)-4-propylcyclohexan-1-amine
CID 43080495
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 143264216) is 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane is CCCCC(CC)CCCC1CCC2(C)OC2C1.
What is the InChIKey of 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HRQRDAUNMMLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-4-6-8-14(5-2)9-7-10-15-11-12-17(3)16(13-15)18-17/h14-16H,4-13H2,1-3H3.
What are the key properties of 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 252.44 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143264216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).