(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate

C12H12O3 — CID 13123033

IUPAC(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate
SMILESCC(=O)OC1=CC=CC2C(=O)CCC2=C1
InChIInChI=1S/C12H12O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h2-4,7,11H,5-6H2,1H3
InChIKeyYQUCCSYZXPLHHU-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.91
Rot. Bonds1

About (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate

(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate (PubChem CID 13123033) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate.

Molecular Properties

Compound Name(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate
PubChem CID13123033
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate
SMILESCC(=O)OC1=CC=CC2C(=O)CCC2=C1
InChIInChI=1S/C12H12O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h2-4,7,11H,5-6H2,1H3
InChIKeyYQUCCSYZXPLHHU-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate?
The IUPAC name of (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate (CID 13123033) is (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate.
What is the SMILES notation for (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate?
The canonical SMILES for (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate is CC(=O)OC1=CC=CC2C(=O)CCC2=C1.
What is the InChIKey of (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate?
The InChIKey is YQUCCSYZXPLHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)15-10-3-2-4-11-9(7-10)5-6-12(11)14/h2-4,7,11H,5-6H2,1H3.
What are the key properties of (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate?
(1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate has a molecular weight of 204.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,8a-dihydro-2H-azulen-5-yl) acetate is sourced from PubChem (CID 13123033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).