(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

C11H14O2 — CID 102059439

IUPAC(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCO[C@H]1CC2C=CC1C=CC2=O
InChIInChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyXVWLADGUQBVPQG-AMUVOQDHSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds2

About (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 102059439) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID102059439
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCO[C@H]1CC2C=CC1C=CC2=O
InChIInChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyXVWLADGUQBVPQG-AMUVOQDHSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
4-Tetrahydropyranyl-cyclopent-2-enon
CID 129630412
9-Ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 14714284
1-(Oxan-4-yl)oct-1-en-3-one
CID 56992056
4-(2-Methoxyethyl)cyclohex-2-en-1-one
CID 91521970
4-Acetyl-6-methoxycyclohex-2-en-1-one
CID 123307835
4-(1-Ethoxyethyl)cyclopent-2-en-1-one
CID 12429582
9,9-Diethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 85568971
5-Methoxy-5-methylcyclohept-2-en-1-one
CID 85739862
(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059440
(9R)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059649
9-Methoxy-9-methylbicyclo[3.2.2]nona-3,6-dien-2-one
CID 130036197

Frequently Asked Questions

What is the IUPAC name of (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 102059439) is (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is CCO[C@H]1CC2C=CC1C=CC2=O.
What is the InChIKey of (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is XVWLADGUQBVPQG-AMUVOQDHSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1.
What are the key properties of (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 102059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).