3-(3-methylidenepent-4-enyl)heptane-1,6-diimine

C13H22N2 — CID 140575834

IUPAC3-(3-methylidenepent-4-enyl)heptane-1,6-diimine
SMILES[H]/N=C/CC(CCC(=C)C=C)CC/C(C)=N/[H]
InChIInChI=1S/C13H22N2/c1-4-11(2)5-7-13(9-10-14)8-6-12(3)15/h4,10,13-15H,1-2,5-9H2,3H3/b14-10+,15-12+
InChIKeyBHRDWTUMNFITKH-VDQVFBMKSA-N
MW206.33 g/mol
LogP3.98
Rot. Bonds9

About 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine

3-(3-methylidenepent-4-enyl)heptane-1,6-diimine (PubChem CID 140575834) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine.

Molecular Properties

Compound Name3-(3-methylidenepent-4-enyl)heptane-1,6-diimine
PubChem CID140575834
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-(3-methylidenepent-4-enyl)heptane-1,6-diimine
SMILES[H]/N=C/CC(CCC(=C)C=C)CC/C(C)=N/[H]
InChIInChI=1S/C13H22N2/c1-4-11(2)5-7-13(9-10-14)8-6-12(3)15/h4,10,13-15H,1-2,5-9H2,3H3/b14-10+,15-12+
InChIKeyBHRDWTUMNFITKH-VDQVFBMKSA-N
XLogP3.98
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethylhept-6-en-1-imine
CID 91525775
4-Ethyl-7-methyloct-7-en-1-imine
CID 123335226
3-Propyloct-7-en-2-imine
CID 123397388
(5S)-5-methyl-6-methylideneoctan-1-imine
CID 126592938
(Z,5Z)-5-ethylidene-7-methylundec-3-en-1-imine
CID 134511430
5-Methyl-7-methylidenenonan-1-imine
CID 134570211
6-Methylidene-4-propan-2-yloct-7-en-1-imine
CID 139406336
4-Prop-1-en-2-ylheptane-1,6-diimine
CID 140575833
4-Ethenylheptane-1,6-diimine
CID 140575842
4-Buta-1,3-dien-2-ylheptane-1,6-diimine
CID 140575850
3-Buta-1,3-dien-2-ylheptane-1,6-diimine
CID 140575852
3-Ethenylheptane-1,6-diimine
CID 140575858

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine?
The IUPAC name of 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine (CID 140575834) is 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine.
What is the SMILES notation for 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine?
The canonical SMILES for 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine is [H]/N=C/CC(CCC(=C)C=C)CC/C(C)=N/[H].
What is the InChIKey of 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine?
The InChIKey is BHRDWTUMNFITKH-VDQVFBMKSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-11(2)5-7-13(9-10-14)8-6-12(3)15/h4,10,13-15H,1-2,5-9H2,3H3/b14-10+,15-12+.
What are the key properties of 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine?
3-(3-methylidenepent-4-enyl)heptane-1,6-diimine has a molecular weight of 206.33 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidenepent-4-enyl)heptane-1,6-diimine is sourced from PubChem (CID 140575834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).