(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one

C13H16O — CID 100934443

IUPAC(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one
SMILESCC[C@H]1CC(=O)[C@@]2(C)C=CC=CC=C12
InChIInChI=1S/C13H16O/c1-3-10-9-12(14)13(2)8-6-4-5-7-11(10)13/h4-8,10H,3,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyOOEBDEVHDSBHRP-GWCFXTLKSA-N
MW188.27 g/mol
LogP3.04
Rot. Bonds1

About (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one

(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one (PubChem CID 100934443) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one.

Molecular Properties

Compound Name(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one
PubChem CID100934443
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one
SMILESCC[C@H]1CC(=O)[C@@]2(C)C=CC=CC=C12
InChIInChI=1S/C13H16O/c1-3-10-9-12(14)13(2)8-6-4-5-7-11(10)13/h4-8,10H,3,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyOOEBDEVHDSBHRP-GWCFXTLKSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one?
The IUPAC name of (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one (CID 100934443) is (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one.
What is the SMILES notation for (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one?
The canonical SMILES for (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one is CC[C@H]1CC(=O)[C@@]2(C)C=CC=CC=C12.
What is the InChIKey of (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one?
The InChIKey is OOEBDEVHDSBHRP-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16O/c1-3-10-9-12(14)13(2)8-6-4-5-7-11(10)13/h4-8,10H,3,9H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one?
(3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-ethyl-8a-methyl-2,3-dihydroazulen-1-one is sourced from PubChem (CID 100934443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).