4-buta-1,3-dien-2-ylheptane-1,6-diimine

C11H18N2 — CID 140575850

IUPAC4-buta-1,3-dien-2-ylheptane-1,6-diimine
SMILES[H]/N=C/CCC(C/C(C)=N/[H])C(=C)C=C
InChIInChI=1S/C11H18N2/c1-4-9(2)11(6-5-7-12)8-10(3)13/h4,7,11-13H,1-2,5-6,8H2,3H3/b12-7+,13-10+
InChIKeyOCDNFKMIIONSTN-IZENVRNYSA-N
MW178.28 g/mol
LogP3.20
Rot. Bonds7

About 4-buta-1,3-dien-2-ylheptane-1,6-diimine

4-buta-1,3-dien-2-ylheptane-1,6-diimine (PubChem CID 140575850) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-ylheptane-1,6-diimine.

Molecular Properties

Compound Name4-buta-1,3-dien-2-ylheptane-1,6-diimine
PubChem CID140575850
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name4-buta-1,3-dien-2-ylheptane-1,6-diimine
SMILES[H]/N=C/CCC(C/C(C)=N/[H])C(=C)C=C
InChIInChI=1S/C11H18N2/c1-4-9(2)11(6-5-7-12)8-10(3)13/h4,7,11-13H,1-2,5-6,8H2,3H3/b12-7+,13-10+
InChIKeyOCDNFKMIIONSTN-IZENVRNYSA-N
XLogP3.20
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.20
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-(2-methylidenebut-3-enyl)heptane-1,6-diimine
CID 140575874
3-(3-iminopropyl)pentane-2,4-dione
CID 88727251
4-methylheptane-1,7-diimine
CID 139852006
4-methylhept-6-en-2-imine
CID 123395995
(E)-6-methyl-4-propyloct-6-en-1-imine
CID 166765062
6-methylhepta-4,6-dien-1-imine
CID 123768146
butan-1-imine;prop-2-enamide
CID 175251221
N-(4-iminohex-5-en-2-yl)hydroxylamine
CID 175421103
(3R)-5-imino-3-methylpent-1-en-2-ol
CID 152818333
4-methylheptan-2-imine
CID 90831955
5-ethenyl-6-methylnona-4,6-dien-1-imine
CID 123911994
4,7-dimethylnonan-2-imine
CID 123346808

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-ylheptane-1,6-diimine?
The IUPAC name of 4-buta-1,3-dien-2-ylheptane-1,6-diimine (CID 140575850) is 4-buta-1,3-dien-2-ylheptane-1,6-diimine.
What is the SMILES notation for 4-buta-1,3-dien-2-ylheptane-1,6-diimine?
The canonical SMILES for 4-buta-1,3-dien-2-ylheptane-1,6-diimine is [H]/N=C/CCC(C/C(C)=N/[H])C(=C)C=C.
What is the InChIKey of 4-buta-1,3-dien-2-ylheptane-1,6-diimine?
The InChIKey is OCDNFKMIIONSTN-IZENVRNYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-9(2)11(6-5-7-12)8-10(3)13/h4,7,11-13H,1-2,5-6,8H2,3H3/b12-7+,13-10+.
What are the key properties of 4-buta-1,3-dien-2-ylheptane-1,6-diimine?
4-buta-1,3-dien-2-ylheptane-1,6-diimine has a molecular weight of 178.28 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-ylheptane-1,6-diimine is sourced from PubChem (CID 140575850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).