(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one

C9H12O — CID 71582576

IUPAC(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
SMILESCCC1=C[C@H]2C(=O)C[C@H]2C1
InChIInChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1
InChIKeyQEGONAXSXKFDLY-HTQZYQBOSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds1

About (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one

(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one (PubChem CID 71582576) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
PubChem CID71582576
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
SMILESCCC1=C[C@H]2C(=O)C[C@H]2C1
InChIInChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1
InChIKeyQEGONAXSXKFDLY-HTQZYQBOSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one (CID 71582576) is (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one is CCC1=C[C@H]2C(=O)C[C@H]2C1.
What is the InChIKey of (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is QEGONAXSXKFDLY-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one?
(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 71582576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).