(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

C20H31N — CID 14610656

IUPAC(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C
InChIInChI=1S/C20H31N/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-20(15-21)17(3)4/h9,11,13-14,17H,7-8,10,12H2,1-6H3/b18-11+,19-13+,20-14+
InChIKeyAQROFDJIBGKDOT-PNLWUKOVSA-N
MW285.48 g/mol
LogP6.51
Rot. Bonds8

About (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (PubChem CID 14610656) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
PubChem CID14610656
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C
InChIInChI=1S/C20H31N/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-20(15-21)17(3)4/h9,11,13-14,17H,7-8,10,12H2,1-6H3/b18-11+,19-13+,20-14+
InChIKeyAQROFDJIBGKDOT-PNLWUKOVSA-N
XLogP6.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The IUPAC name of (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (CID 14610656) is (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.
What is the SMILES notation for (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The canonical SMILES for (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C.
What is the InChIKey of (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The InChIKey is AQROFDJIBGKDOT-PNLWUKOVSA-N. The full InChI is InChI=1S/C20H31N/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-20(15-21)17(3)4/h9,11,13-14,17H,7-8,10,12H2,1-6H3/b18-11+,19-13+,20-14+.
What are the key properties of (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
(2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile has a molecular weight of 285.48 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E)-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is sourced from PubChem (CID 14610656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).