(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

C12H18O — CID 100957266

IUPAC(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC[C@H]1CCCCC2=CC(=O)C[C@@H]21
InChIInChI=1S/C12H18O/c1-2-9-5-3-4-6-10-7-11(13)8-12(9)10/h7,9,12H,2-6,8H2,1H3/t9-,12+/m0/s1
InChIKeyCZVCFDXXGZAQIX-JOYOIKCWSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds1

About (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 100957266) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID100957266
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC[C@H]1CCCCC2=CC(=O)C[C@@H]21
InChIInChI=1S/C12H18O/c1-2-9-5-3-4-6-10-7-11(13)8-12(9)10/h7,9,12H,2-6,8H2,1H3/t9-,12+/m0/s1
InChIKeyCZVCFDXXGZAQIX-JOYOIKCWSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 100957266) is (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is CC[C@H]1CCCCC2=CC(=O)C[C@@H]21.
What is the InChIKey of (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is CZVCFDXXGZAQIX-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O/c1-2-9-5-3-4-6-10-7-11(13)8-12(9)10/h7,9,12H,2-6,8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 100957266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).