6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one

C18H30O2 — CID 166854727

IUPAC6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCCC1CC(CC)C2CCCC12
InChIInChI=1S/C18H30O2/c1-3-14-13-15(18-9-5-8-17(14)18)10-12-20-11-6-7-16(19)4-2/h4,14-15,17-18H,2-3,5-13H2,1H3
InChIKeyGSHLUDCRXDMUHM-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.39
Rot. Bonds9

About 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one

6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one (PubChem CID 166854727) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one
PubChem CID166854727
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCCC1CC(CC)C2CCCC12
InChIInChI=1S/C18H30O2/c1-3-14-13-15(18-9-5-8-17(14)18)10-12-20-11-6-7-16(19)4-2/h4,14-15,17-18H,2-3,5-13H2,1H3
InChIKeyGSHLUDCRXDMUHM-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one with MolForge

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Related Compounds

6-(2-oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
5-[3-(methylamino)propoxy]pent-1-en-3-one
CID 90191317
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
4-(2-heptoxyethoxy)-1-[4-(2-oxobut-3-enyl)cyclohexyl]butan-1-one
CID 158522692
ethane;2-(ethylcarbamoyloxy)ethyl prop-2-enoate;2-[3-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propylcarbamoyloxy]ethyl prop-2-enoate;molecular hydrogen
CID 144663496
10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
CID 170755289
2-(2-ethylcyclopropyl)ethyl hexanoate
CID 45095067
2-(2-heptoxyethyl)cyclopentan-1-ol
CID 79563672
8-diethoxysilyloct-1-en-3-one
CID 175421889
2-(2-propoxyethyl)cyclopentan-1-ol
CID 79564356

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one?
The IUPAC name of 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one (CID 166854727) is 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one?
The canonical SMILES for 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one is C=CC(=O)CCCOCCC1CC(CC)C2CCCC12.
What is the InChIKey of 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one?
The InChIKey is GSHLUDCRXDMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-14-13-15(18-9-5-8-17(14)18)10-12-20-11-6-7-16(19)4-2/h4,14-15,17-18H,2-3,5-13H2,1H3.
What are the key properties of 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one?
6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one has a molecular weight of 278.44 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)ethoxy]hex-1-en-3-one is sourced from PubChem (CID 166854727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).