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

C11H18N2 — CID 140575852

IUPAC3-buta-1,3-dien-2-ylheptane-1,6-diimine
SMILES[H]/N=C/CC(CC/C(C)=N/[H])C(=C)C=C
InChIInChI=1S/C11H18N2/c1-4-9(2)11(7-8-12)6-5-10(3)13/h4,8,11-13H,1-2,5-7H2,3H3/b12-8+,13-10+
InChIKeyYMPUMMCGBOTDKK-SDCOAONHSA-N
MW178.28 g/mol
LogP3.20
Rot. Bonds7

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

3-buta-1,3-dien-2-ylheptane-1,6-diimine (PubChem CID 140575852) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-ylheptane-1,6-diimine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-ylheptane-1,6-diimine
PubChem CID140575852
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-buta-1,3-dien-2-ylheptane-1,6-diimine
SMILES[H]/N=C/CC(CC/C(C)=N/[H])C(=C)C=C
InChIInChI=1S/C11H18N2/c1-4-9(2)11(7-8-12)6-5-10(3)13/h4,8,11-13H,1-2,5-7H2,3H3/b12-8+,13-10+
InChIKeyYMPUMMCGBOTDKK-SDCOAONHSA-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

(2R)-2,4-dimethyl-3-methylideneheptan-1-imine
CID 89244769
5,6-Dimethylhept-6-en-1-imine
CID 91525775
4-Ethyl-7-methyloct-7-en-1-imine
CID 123335226
(5S)-5-methyl-6-methylideneoctan-1-imine
CID 126592938
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
3-(3-Methylidenepent-4-enyl)heptane-1,6-diimine
CID 140575834
4-Ethenylheptane-1,6-diimine
CID 140575842
4-Buta-1,3-dien-2-ylheptane-1,6-diimine
CID 140575850
3-Ethenylheptane-1,6-diimine
CID 140575858
3-Prop-1-en-2-ylheptane-1,6-diimine
CID 140575865

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-ylheptane-1,6-diimine?
The IUPAC name of 3-buta-1,3-dien-2-ylheptane-1,6-diimine (CID 140575852) is 3-buta-1,3-dien-2-ylheptane-1,6-diimine.
What is the SMILES notation for 3-buta-1,3-dien-2-ylheptane-1,6-diimine?
The canonical SMILES for 3-buta-1,3-dien-2-ylheptane-1,6-diimine is [H]/N=C/CC(CC/C(C)=N/[H])C(=C)C=C.
What is the InChIKey of 3-buta-1,3-dien-2-ylheptane-1,6-diimine?
The InChIKey is YMPUMMCGBOTDKK-SDCOAONHSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-9(2)11(7-8-12)6-5-10(3)13/h4,8,11-13H,1-2,5-7H2,3H3/b12-8+,13-10+.
What are the key properties of 3-buta-1,3-dien-2-ylheptane-1,6-diimine?
3-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 3-buta-1,3-dien-2-ylheptane-1,6-diimine is sourced from PubChem (CID 140575852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).