4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

C20H31NO — CID 86747213

IUPAC4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESCC(C)=CCCC(C)=CCCC(C)=C(O)C=C(C#N)C(C)C
InChIInChI=1S/C20H31NO/c1-15(2)9-7-10-17(5)11-8-12-18(6)20(22)13-19(14-21)16(3)4/h9,11,13,16,22H,7-8,10,12H2,1-6H3
InChIKeyBVJIETHLLAENEU-UHFFFAOYSA-N
MW301.47 g/mol
LogP6.40
Rot. Bonds8

About 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (PubChem CID 86747213) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.

Molecular Properties

Compound Name4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
PubChem CID86747213
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESCC(C)=CCCC(C)=CCCC(C)=C(O)C=C(C#N)C(C)C
InChIInChI=1S/C20H31NO/c1-15(2)9-7-10-17(5)11-8-12-18(6)20(22)13-19(14-21)16(3)4/h9,11,13,16,22H,7-8,10,12H2,1-6H3
InChIKeyBVJIETHLLAENEU-UHFFFAOYSA-N
XLogP6.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The IUPAC name of 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (CID 86747213) is 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.
What is the SMILES notation for 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The canonical SMILES for 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is CC(C)=CCCC(C)=CCCC(C)=C(O)C=C(C#N)C(C)C.
What is the InChIKey of 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The InChIKey is BVJIETHLLAENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-15(2)9-7-10-17(5)11-8-12-18(6)20(22)13-19(14-21)16(3)4/h9,11,13,16,22H,7-8,10,12H2,1-6H3.
What are the key properties of 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile has a molecular weight of 301.47 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is sourced from PubChem (CID 86747213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).