5-(2-methylidenebut-3-enyl)heptane-1,6-diimine

C12H20N2 — CID 140575874

IUPAC5-(2-methylidenebut-3-enyl)heptane-1,6-diimine
SMILES[H]/N=C/CCCC(CC(=C)C=C)/C(C)=N/[H]
InChIInChI=1S/C12H20N2/c1-4-10(2)9-12(11(3)14)7-5-6-8-13/h4,8,12-14H,1-2,5-7,9H2,3H3/b13-8+,14-11+
InChIKeyXLLZSHRLCHZJBL-HVUCGZAQSA-N
MW192.31 g/mol
LogP3.59
Rot. Bonds8

About 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine

5-(2-methylidenebut-3-enyl)heptane-1,6-diimine (PubChem CID 140575874) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine.

Molecular Properties

Compound Name5-(2-methylidenebut-3-enyl)heptane-1,6-diimine
PubChem CID140575874
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name5-(2-methylidenebut-3-enyl)heptane-1,6-diimine
SMILES[H]/N=C/CCCC(CC(=C)C=C)/C(C)=N/[H]
InChIInChI=1S/C12H20N2/c1-4-10(2)9-12(11(3)14)7-5-6-8-13/h4,8,12-14H,1-2,5-7,9H2,3H3/b13-8+,14-11+
InChIKeyXLLZSHRLCHZJBL-HVUCGZAQSA-N
XLogP3.59
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine?
The IUPAC name of 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine (CID 140575874) is 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine.
What is the SMILES notation for 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine?
The canonical SMILES for 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine is [H]/N=C/CCCC(CC(=C)C=C)/C(C)=N/[H].
What is the InChIKey of 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine?
The InChIKey is XLLZSHRLCHZJBL-HVUCGZAQSA-N. The full InChI is InChI=1S/C12H20N2/c1-4-10(2)9-12(11(3)14)7-5-6-8-13/h4,8,12-14H,1-2,5-7,9H2,3H3/b13-8+,14-11+.
What are the key properties of 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine?
5-(2-methylidenebut-3-enyl)heptane-1,6-diimine has a molecular weight of 192.31 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylidenebut-3-enyl)heptane-1,6-diimine is sourced from PubChem (CID 140575874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).