(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene

C11H16O — CID 102245481

IUPAC(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene
SMILESCCO[C@H]1C=C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O/c1-2-12-11-8-5-9-3-6-10(11)7-4-9/h3,5-6,8-11H,2,4,7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyJKCKPMPETNZSKX-AXFHLTTASA-N
MW164.25 g/mol
LogP2.54
Rot. Bonds2

About (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene

(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene (PubChem CID 102245481) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene.

Molecular Properties

Compound Name(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene
PubChem CID102245481
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene
SMILESCCO[C@H]1C=C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O/c1-2-12-11-8-5-9-3-6-10(11)7-4-9/h3,5-6,8-11H,2,4,7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyJKCKPMPETNZSKX-AXFHLTTASA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
Methyl piperitol
CID 12284330
alpha-Phellandrene epoxide
CID 527087
3,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108400
1-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
1-Ethoxy-p-menth-2-ene
CID 92004572
6,8,9-Trimethyl-4-(1-propen-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 5757844
Lanceoloxide
CID 91749733
p-Menthadiene monoxide
CID 15601945
(1S,6R)-6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)hept-2-ene
CID 15601946
(4R)-1-(1-methoxyethyl)-4-methylcyclohexene
CID 155434955

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene?
The IUPAC name of (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene (CID 102245481) is (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene.
What is the SMILES notation for (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene?
The canonical SMILES for (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene is CCO[C@H]1C=C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene?
The InChIKey is JKCKPMPETNZSKX-AXFHLTTASA-N. The full InChI is InChI=1S/C11H16O/c1-2-12-11-8-5-9-3-6-10(11)7-4-9/h3,5-6,8-11H,2,4,7H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene?
(1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene has a molecular weight of 164.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-ethoxybicyclo[3.2.2]nona-2,6-diene is sourced from PubChem (CID 102245481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).