3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one

C12H18O2 — CID 10488062

IUPAC3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
SMILESCCOC1=CC(=O)C2CCCCCC12
InChIInChI=1S/C12H18O2/c1-2-14-12-8-11(13)9-6-4-3-5-7-10(9)12/h8-10H,2-7H2,1H3
InChIKeyIEKLXYQQIKSUDM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds2

About 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one

3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one (PubChem CID 10488062) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one.

Molecular Properties

Compound Name3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
PubChem CID10488062
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one
SMILESCCOC1=CC(=O)C2CCCCCC12
InChIInChI=1S/C12H18O2/c1-2-14-12-8-11(13)9-6-4-3-5-7-10(9)12/h8-10H,2-7H2,1H3
InChIKeyIEKLXYQQIKSUDM-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one?
The IUPAC name of 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one (CID 10488062) is 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one.
What is the SMILES notation for 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one?
The canonical SMILES for 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one is CCOC1=CC(=O)C2CCCCCC12.
What is the InChIKey of 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one?
The InChIKey is IEKLXYQQIKSUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-12-8-11(13)9-6-4-3-5-7-10(9)12/h8-10H,2-7H2,1H3.
What are the key properties of 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one?
3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulen-1-one is sourced from PubChem (CID 10488062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).