3-methyldeca-1,9-dien-5-yne-4,7-diamine

C11H18N2 — CID 100988516

IUPAC3-methyldeca-1,9-dien-5-yne-4,7-diamine
SMILESC=CCC(N)C#CC(N)C(C)C=C
InChIInChI=1S/C11H18N2/c1-4-6-10(12)7-8-11(13)9(3)5-2/h4-5,9-11H,1-2,6,12-13H2,3H3
InChIKeyIOCVFWTVUYZLJL-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.04
Rot. Bonds4

About 3-methyldeca-1,9-dien-5-yne-4,7-diamine

3-methyldeca-1,9-dien-5-yne-4,7-diamine (PubChem CID 100988516) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-methyldeca-1,9-dien-5-yne-4,7-diamine.

Molecular Properties

Compound Name3-methyldeca-1,9-dien-5-yne-4,7-diamine
PubChem CID100988516
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-methyldeca-1,9-dien-5-yne-4,7-diamine
SMILESC=CCC(N)C#CC(N)C(C)C=C
InChIInChI=1S/C11H18N2/c1-4-6-10(12)7-8-11(13)9(3)5-2/h4-5,9-11H,1-2,6,12-13H2,3H3
InChIKeyIOCVFWTVUYZLJL-UHFFFAOYSA-N
XLogP1.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyldeca-1,9-dien-5-yne-4,7-diamine?
The IUPAC name of 3-methyldeca-1,9-dien-5-yne-4,7-diamine (CID 100988516) is 3-methyldeca-1,9-dien-5-yne-4,7-diamine.
What is the SMILES notation for 3-methyldeca-1,9-dien-5-yne-4,7-diamine?
The canonical SMILES for 3-methyldeca-1,9-dien-5-yne-4,7-diamine is C=CCC(N)C#CC(N)C(C)C=C.
What is the InChIKey of 3-methyldeca-1,9-dien-5-yne-4,7-diamine?
The InChIKey is IOCVFWTVUYZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-6-10(12)7-8-11(13)9(3)5-2/h4-5,9-11H,1-2,6,12-13H2,3H3.
What are the key properties of 3-methyldeca-1,9-dien-5-yne-4,7-diamine?
3-methyldeca-1,9-dien-5-yne-4,7-diamine has a molecular weight of 178.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldeca-1,9-dien-5-yne-4,7-diamine is sourced from PubChem (CID 100988516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).