(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile

C13H21NO — CID 135009902

IUPAC(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile
SMILESC=C(C)C(O)CC/C(C)=C/CCCC#N
InChIInChI=1S/C13H21NO/c1-11(2)13(15)9-8-12(3)7-5-4-6-10-14/h7,13,15H,1,4-6,8-9H2,2-3H3/b12-7+
InChIKeyREKLHEXECRYWII-KPKJPENVSA-N
MW207.32 g/mol
LogP3.34
Rot. Bonds7

About (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile

(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile (PubChem CID 135009902) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile.

Molecular Properties

Compound Name(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile
PubChem CID135009902
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile
SMILESC=C(C)C(O)CC/C(C)=C/CCCC#N
InChIInChI=1S/C13H21NO/c1-11(2)13(15)9-8-12(3)7-5-4-6-10-14/h7,13,15H,1,4-6,8-9H2,2-3H3/b12-7+
InChIKeyREKLHEXECRYWII-KPKJPENVSA-N
XLogP3.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-1-hydroxybut-2-enyl]-3-propylhex-2-enenitrile
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2-(3-Hydroxycyclohexen-1-yl)acetonitrile
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Frequently Asked Questions

What is the IUPAC name of (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile?
The IUPAC name of (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile (CID 135009902) is (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile.
What is the SMILES notation for (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile?
The canonical SMILES for (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile is C=C(C)C(O)CC/C(C)=C/CCCC#N.
What is the InChIKey of (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile?
The InChIKey is REKLHEXECRYWII-KPKJPENVSA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)13(15)9-8-12(3)7-5-4-6-10-14/h7,13,15H,1,4-6,8-9H2,2-3H3/b12-7+.
What are the key properties of (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile?
(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile is sourced from PubChem (CID 135009902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).