1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane

C13H24 — CID 123565480

IUPAC1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane
SMILESCCC12CC1(C(C)CCC(C)C)C2
InChIInChI=1S/C13H24/c1-5-12-8-13(12,9-12)11(4)7-6-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyXNDFLVGZYROSHQ-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.25
Rot. Bonds5

About 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane

1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane (PubChem CID 123565480) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane
PubChem CID123565480
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane
SMILESCCC12CC1(C(C)CCC(C)C)C2
InChIInChI=1S/C13H24/c1-5-12-8-13(12,9-12)11(4)7-6-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyXNDFLVGZYROSHQ-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methyl-2-(5-methylhexan-2-yl)-1,3-dioxolane
CID 90807510
1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane
CID 156836779
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
2-methylpentane
CID 7892
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane
CID 18388480
1-N,4-N-dimethyl-1-N,4-N-bis(5-methylhexan-2-yl)cyclohexane-1,4-diamine
CID 143778680
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
CID 56985098
1-ethyl-3-(2-ethyl-3-methylbutyl)bicyclo[1.1.0]butane
CID 123941761
2,5-dimethylheptane;propane
CID 145235091
2,8-dimethyl-5-propylnonane
CID 57014492
2-methylpentane;hydroiodide
CID 160726714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane (CID 123565480) is 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane is CCC12CC1(C(C)CCC(C)C)C2.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane?
The InChIKey is XNDFLVGZYROSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-5-12-8-13(12,9-12)11(4)7-6-10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane?
1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane has a molecular weight of 180.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)bicyclo[1.1.0]butane is sourced from PubChem (CID 123565480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).