2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile

C15H20N2 — CID 72990820

IUPAC2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile
SMILESCC(C)=CCC(C)(C)C=CC(C)=C(C#N)C#N
InChIInChI=1S/C15H20N2/c1-12(2)6-8-15(4,5)9-7-13(3)14(10-16)11-17/h6-7,9H,8H2,1-5H3
InChIKeyDPXHLPDMKDLIFF-UHFFFAOYSA-N
MW228.34 g/mol
LogP4.29
Rot. Bonds4

About 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile

2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile (PubChem CID 72990820) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile
PubChem CID72990820
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile
SMILESCC(C)=CCC(C)(C)C=CC(C)=C(C#N)C#N
InChIInChI=1S/C15H20N2/c1-12(2)6-8-15(4,5)9-7-13(3)14(10-16)11-17/h6-7,9H,8H2,1-5H3
InChIKeyDPXHLPDMKDLIFF-UHFFFAOYSA-N
XLogP4.29
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile?
The IUPAC name of 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile (CID 72990820) is 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile is CC(C)=CCC(C)(C)C=CC(C)=C(C#N)C#N.
What is the InChIKey of 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile?
The InChIKey is DPXHLPDMKDLIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12(2)6-8-15(4,5)9-7-13(3)14(10-16)11-17/h6-7,9H,8H2,1-5H3.
What are the key properties of 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile?
2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile has a molecular weight of 228.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,8-trimethylnona-3,7-dien-2-ylidene)propanedinitrile is sourced from PubChem (CID 72990820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).