11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene

C17H27N — CID 54073519

IUPAC11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC=CC(C)C1CC=CCCC=CCC(C)/C=N/1
InChIInChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7?,10-8?,11-4?,18-14+
InChIKeyMICKYOBSRYQTBZ-MPNWTORKSA-N
MW245.41 g/mol
LogP4.96
Rot. Bonds2

About 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene

11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 54073519) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
PubChem CID54073519
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
SMILESCC=CC(C)C1CC=CCCC=CCC(C)/C=N/1
InChIInChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7?,10-8?,11-4?,18-14+
InChIKeyMICKYOBSRYQTBZ-MPNWTORKSA-N
XLogP4.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.96
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 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene (CID 54073519) is 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene is CC=CC(C)C1CC=CCCC=CCC(C)/C=N/1.
What is the InChIKey of 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is MICKYOBSRYQTBZ-MPNWTORKSA-N. The full InChI is InChI=1S/C17H27N/c1-4-11-16(3)17-13-10-8-6-5-7-9-12-15(2)14-18-17/h4,7-11,14-17H,5-6,12-13H2,1-3H3/b9-7?,10-8?,11-4?,18-14+.
What are the key properties of 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene?
11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene has a molecular weight of 245.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 54073519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).