1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one

C12H20O — CID 115785579

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)C1CC2CC2C1
InChIInChI=1S/C12H20O/c1-3-8(4-2)12(13)11-6-9-5-10(9)7-11/h8-11H,3-7H2,1-2H3
InChIKeyJRNUTRKUALLGOY-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds4

About 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one

1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one (PubChem CID 115785579) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one
PubChem CID115785579
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)C1CC2CC2C1
InChIInChI=1S/C12H20O/c1-3-8(4-2)12(13)11-6-9-5-10(9)7-11/h8-11H,3-7H2,1-2H3
InChIKeyJRNUTRKUALLGOY-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one (CID 115785579) is 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one is CCC(CC)C(=O)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one?
The InChIKey is JRNUTRKUALLGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-8(4-2)12(13)11-6-9-5-10(9)7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one?
1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115785579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).