7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one

C11H16O2 — CID 11367355

IUPAC7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
SMILESCOC1C=C2C(=O)CCC2CCC1
InChIInChI=1S/C11H16O2/c1-13-9-4-2-3-8-5-6-11(12)10(8)7-9/h7-9H,2-6H2,1H3
InChIKeyDNFRYLXALSKIQN-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one

7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one (PubChem CID 11367355) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one.

Molecular Properties

Compound Name7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
PubChem CID11367355
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
SMILESCOC1C=C2C(=O)CCC2CCC1
InChIInChI=1S/C11H16O2/c1-13-9-4-2-3-8-5-6-11(12)10(8)7-9/h7-9H,2-6H2,1H3
InChIKeyDNFRYLXALSKIQN-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one?
The IUPAC name of 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one (CID 11367355) is 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one.
What is the SMILES notation for 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one?
The canonical SMILES for 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one is COC1C=C2C(=O)CCC2CCC1.
What is the InChIKey of 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one?
The InChIKey is DNFRYLXALSKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-9-4-2-3-8-5-6-11(12)10(8)7-9/h7-9H,2-6H2,1H3.
What are the key properties of 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one?
7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one is sourced from PubChem (CID 11367355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).