1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine

C12H21N — CID 88712056

IUPAC1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine
SMILESC=CC(C)(CCC=C(C)C)N1CC1
InChIInChI=1S/C12H21N/c1-5-12(4,13-9-10-13)8-6-7-11(2)3/h5,7H,1,6,8-10H2,2-4H3
InChIKeyYOWVBAQAWJZUPU-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.99
Rot. Bonds5

About 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine

1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine (PubChem CID 88712056) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine.

Molecular Properties

Compound Name1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine
PubChem CID88712056
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine
SMILESC=CC(C)(CCC=C(C)C)N1CC1
InChIInChI=1S/C12H21N/c1-5-12(4,13-9-10-13)8-6-7-11(2)3/h5,7H,1,6,8-10H2,2-4H3
InChIKeyYOWVBAQAWJZUPU-UHFFFAOYSA-N
XLogP2.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine?
The IUPAC name of 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine (CID 88712056) is 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine.
What is the SMILES notation for 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine?
The canonical SMILES for 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine is C=CC(C)(CCC=C(C)C)N1CC1.
What is the InChIKey of 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine?
The InChIKey is YOWVBAQAWJZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-12(4,13-9-10-13)8-6-7-11(2)3/h5,7H,1,6,8-10H2,2-4H3.
What are the key properties of 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine?
1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine has a molecular weight of 179.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylocta-1,6-dien-3-yl)aziridine is sourced from PubChem (CID 88712056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).