3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one

C17H28O — CID 114097291

IUPAC3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C17H28O/c1-3-5-6-11(4-2)9-14(18)17-15-12-7-8-13(10-12)16(15)17/h11-13,15-17H,3-10H2,1-2H3
InChIKeyLOKGBBDYSHHHFC-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.45
Rot. Bonds7

About 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one

3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one (PubChem CID 114097291) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one
PubChem CID114097291
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C17H28O/c1-3-5-6-11(4-2)9-14(18)17-15-12-7-8-13(10-12)16(15)17/h11-13,15-17H,3-10H2,1-2H3
InChIKeyLOKGBBDYSHHHFC-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclopropyl-5-ethylnonan-3-one
CID 114963721
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-amine
CID 114097337
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
CID 114963771
1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one
CID 65351055
zinc bis(3-ethylheptanoate)
CID 159696376
methyl 4-ethyl-2-oxooctanoate
CID 87175100
3-ethyl-1-[2-(2-methoxyethyl)cyclohexyl]heptan-1-one
CID 66919623
(2S)-2-amino-N-(3-tricyclo[3.2.1.02,4]octanyl)hexanamide
CID 113304839
3-ethylheptaneperoxoic acid
CID 54542102
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-ethylheptanamide;hydrochloride
CID 119456810
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
CID 64986591
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethylheptan-1-one;hydrochloride
CID 120656345

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one (CID 114097291) is 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one is CCCCC(CC)CC(=O)C1C2C3CCC(C3)C12.
What is the InChIKey of 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one?
The InChIKey is LOKGBBDYSHHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-3-5-6-11(4-2)9-14(18)17-15-12-7-8-13(10-12)16(15)17/h11-13,15-17H,3-10H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one?
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one has a molecular weight of 248.41 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one is sourced from PubChem (CID 114097291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).