(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one

C13H15ClO — CID 134897971

IUPAC(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one
SMILESCCC1=CC2=C(Cl)C(=O)C[C@H]2[C@H](C)C=C1
InChIInChI=1S/C13H15ClO/c1-3-9-5-4-8(2)10-7-12(15)13(14)11(10)6-9/h4-6,8,10H,3,7H2,1-2H3/t8-,10+/m1/s1
InChIKeyIEURCEZHGZJNSZ-SCZZXKLOSA-N
MW222.71 g/mol
LogP3.61
Rot. Bonds1

About (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one

(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one (PubChem CID 134897971) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one.

Molecular Properties

Compound Name(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one
PubChem CID134897971
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one
SMILESCCC1=CC2=C(Cl)C(=O)C[C@H]2[C@H](C)C=C1
InChIInChI=1S/C13H15ClO/c1-3-9-5-4-8(2)10-7-12(15)13(14)11(10)6-9/h4-6,8,10H,3,7H2,1-2H3/t8-,10+/m1/s1
InChIKeyIEURCEZHGZJNSZ-SCZZXKLOSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The IUPAC name of (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one (CID 134897971) is (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one.
What is the SMILES notation for (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The canonical SMILES for (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one is CCC1=CC2=C(Cl)C(=O)C[C@H]2[C@H](C)C=C1.
What is the InChIKey of (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The InChIKey is IEURCEZHGZJNSZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H15ClO/c1-3-9-5-4-8(2)10-7-12(15)13(14)11(10)6-9/h4-6,8,10H,3,7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one?
(8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one has a molecular weight of 222.71 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-3-chloro-5-ethyl-8-methyl-8,8a-dihydro-1H-azulen-2-one is sourced from PubChem (CID 134897971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).