3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

C25H45NO2 — CID 69113341

IUPAC3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCC12COC(CC(C)CCC=C(C)C)N1C(CC(C)CCC=C(C)C)OC2
InChIInChI=1S/C25H45NO2/c1-8-25-17-27-23(15-21(6)13-9-11-19(2)3)26(25)24(28-18-25)16-22(7)14-10-12-20(4)5/h11-12,21-24H,8-10,13-18H2,1-7H3
InChIKeyGRYNLPKYENXLBZ-UHFFFAOYSA-N
MW391.64 g/mol
LogP6.70
Rot. Bonds11

About 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (PubChem CID 69113341) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.

Molecular Properties

Compound Name3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
PubChem CID69113341
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
SMILESCCC12COC(CC(C)CCC=C(C)C)N1C(CC(C)CCC=C(C)C)OC2
InChIInChI=1S/C25H45NO2/c1-8-25-17-27-23(15-21(6)13-9-11-19(2)3)26(25)24(28-18-25)16-22(7)14-10-12-20(4)5/h11-12,21-24H,8-10,13-18H2,1-7H3
InChIKeyGRYNLPKYENXLBZ-UHFFFAOYSA-N
XLogP6.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The IUPAC name of 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole (CID 69113341) is 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole.
What is the SMILES notation for 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The canonical SMILES for 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is CCC12COC(CC(C)CCC=C(C)C)N1C(CC(C)CCC=C(C)C)OC2.
What is the InChIKey of 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
The InChIKey is GRYNLPKYENXLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2/c1-8-25-17-27-23(15-21(6)13-9-11-19(2)3)26(25)24(28-18-25)16-22(7)14-10-12-20(4)5/h11-12,21-24H,8-10,13-18H2,1-7H3.
What are the key properties of 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole?
3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole has a molecular weight of 391.64 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,6-dimethylhept-5-enyl)-7a-ethyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole is sourced from PubChem (CID 69113341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).