3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene

C21H32 — CID 90689947

IUPAC3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene
SMILESCC=C(C)C=CC(C(=CC(CC)CC)CC)C12C=C1C2C
InChIInChI=1S/C21H32/c1-7-15(5)11-12-19(21-14-20(21)16(21)6)18(10-4)13-17(8-2)9-3/h7,11-14,16-17,19H,8-10H2,1-6H3
InChIKeyJXBWXGCAJGKDRO-UHFFFAOYSA-N
MW284.49 g/mol
LogP6.47
Rot. Bonds8

About 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene

3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene (PubChem CID 90689947) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene.

Molecular Properties

Compound Name3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene
PubChem CID90689947
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene
SMILESCC=C(C)C=CC(C(=CC(CC)CC)CC)C12C=C1C2C
InChIInChI=1S/C21H32/c1-7-15(5)11-12-19(21-14-20(21)16(21)6)18(10-4)13-17(8-2)9-3/h7,11-14,16-17,19H,8-10H2,1-6H3
InChIKeyJXBWXGCAJGKDRO-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene?
The IUPAC name of 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene (CID 90689947) is 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene.
What is the SMILES notation for 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene?
The canonical SMILES for 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene is CC=C(C)C=CC(C(=CC(CC)CC)CC)C12C=C1C2C.
What is the InChIKey of 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene?
The InChIKey is JXBWXGCAJGKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-7-15(5)11-12-19(21-14-20(21)16(21)6)18(10-4)13-17(8-2)9-3/h7,11-14,16-17,19H,8-10H2,1-6H3.
What are the key properties of 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene?
3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene has a molecular weight of 284.49 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,9-diethyl-3-methylundeca-2,4,7-trien-6-yl)-4-methylbicyclo[1.1.0]but-1-ene is sourced from PubChem (CID 90689947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).