(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile

C16H25NO — CID 135009843

IUPAC(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile
SMILESC=C(C)C(O)CCC(C)=CCC/C(C)=C/CC#N
InChIInChI=1S/C16H25NO/c1-13(2)16(18)11-10-15(4)8-5-7-14(3)9-6-12-17/h8-9,16,18H,1,5-7,10-11H2,2-4H3/b14-9+,15-8?
InChIKeyDRPFJVAGAQCKTE-WMZOJHPXSA-N
MW247.38 g/mol
LogP4.29
Rot. Bonds8

About (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile

(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile (PubChem CID 135009843) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile.

Molecular Properties

Compound Name(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile
PubChem CID135009843
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile
SMILESC=C(C)C(O)CCC(C)=CCC/C(C)=C/CC#N
InChIInChI=1S/C16H25NO/c1-13(2)16(18)11-10-15(4)8-5-7-14(3)9-6-12-17/h8-9,16,18H,1,5-7,10-11H2,2-4H3/b14-9+,15-8?
InChIKeyDRPFJVAGAQCKTE-WMZOJHPXSA-N
XLogP4.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2Z,4E)-8-hydroxy-5,9-dimethyl-2-propan-2-yldeca-2,4,9-trienenitrile
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(2R,3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
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(Z)-3-ethyl-4-hydroxyhept-2-enenitrile
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(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile
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(5E)-13-hydroxy-6,10,14-trimethylpentadeca-5,9,14-trienenitrile
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Frequently Asked Questions

What is the IUPAC name of (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile?
The IUPAC name of (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile (CID 135009843) is (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile.
What is the SMILES notation for (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile?
The canonical SMILES for (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile is C=C(C)C(O)CCC(C)=CCC/C(C)=C/CC#N.
What is the InChIKey of (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile?
The InChIKey is DRPFJVAGAQCKTE-WMZOJHPXSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(2)16(18)11-10-15(4)8-5-7-14(3)9-6-12-17/h8-9,16,18H,1,5-7,10-11H2,2-4H3/b14-9+,15-8?.
What are the key properties of (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile?
(3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile has a molecular weight of 247.38 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-11-hydroxy-4,8,12-trimethyltrideca-3,7,12-trienenitrile is sourced from PubChem (CID 135009843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).