1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene

C16H28O — CID 123278688

IUPAC1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene
SMILESCCC(OC)C12CC(C1)C(C)CCCC=C2C
InChIInChI=1S/C16H28O/c1-5-15(17-4)16-10-14(11-16)12(2)8-6-7-9-13(16)3/h9,12,14-15H,5-8,10-11H2,1-4H3
InChIKeyXYHJGCGPVIDKCD-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.57
Rot. Bonds3

About 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene

1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene (PubChem CID 123278688) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene.

Molecular Properties

Compound Name1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene
PubChem CID123278688
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene
SMILESCCC(OC)C12CC(C1)C(C)CCCC=C2C
InChIInChI=1S/C16H28O/c1-5-15(17-4)16-10-14(11-16)12(2)8-6-7-9-13(16)3/h9,12,14-15H,5-8,10-11H2,1-4H3
InChIKeyXYHJGCGPVIDKCD-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.57
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 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene?
The IUPAC name of 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene (CID 123278688) is 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene.
What is the SMILES notation for 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene?
The canonical SMILES for 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene is CCC(OC)C12CC(C1)C(C)CCCC=C2C.
What is the InChIKey of 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene?
The InChIKey is XYHJGCGPVIDKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-5-15(17-4)16-10-14(11-16)12(2)8-6-7-9-13(16)3/h9,12,14-15H,5-8,10-11H2,1-4H3.
What are the key properties of 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene?
1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene has a molecular weight of 236.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropyl)-2,7-dimethylbicyclo[6.1.1]dec-2-ene is sourced from PubChem (CID 123278688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).