7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene

C13H18 — CID 14943303

IUPAC7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene
SMILESCCC1=C(CC)C2C=CC=CC1C2
InChIInChI=1S/C13H18/c1-3-12-10-7-5-6-8-11(9-10)13(12)4-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyZFGFQNLGNSZALC-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.87
Rot. Bonds2

About 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene

7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene (PubChem CID 14943303) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene.

Molecular Properties

Compound Name7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene
PubChem CID14943303
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene
SMILESCCC1=C(CC)C2C=CC=CC1C2
InChIInChI=1S/C13H18/c1-3-12-10-7-5-6-8-11(9-10)13(12)4-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyZFGFQNLGNSZALC-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Beta-Phellandrene
CID 11142
Germacrene D
CID 5317570
(-)-beta-Phellandrene
CID 443161
Sesquiphellandrene
CID 519764
d-beta-Phellandrene
CID 442484
(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene
CID 6436582
beta-Sesquiphellandrene
CID 12315492
p-Mentha-3,8-diene
CID 521851
gamma-Curcumene
CID 12304273
(+)-Germacrene D
CID 24771782
(+)-beta-Sesquiphellandrene
CID 11106487
1,4-Dimethyl-7-(propan-2-yl)-1,2,3,4,5,6-hexahydroazulene
CID 15560254

Frequently Asked Questions

What is the IUPAC name of 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene?
The IUPAC name of 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene (CID 14943303) is 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene.
What is the SMILES notation for 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene?
The canonical SMILES for 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene is CCC1=C(CC)C2C=CC=CC1C2.
What is the InChIKey of 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene?
The InChIKey is ZFGFQNLGNSZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-3-12-10-7-5-6-8-11(9-10)13(12)4-2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene?
7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene has a molecular weight of 174.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethylbicyclo[4.2.1]nona-2,4,7-triene is sourced from PubChem (CID 14943303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).