(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile

C14H23NO — CID 135029564

IUPAC(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile
SMILESCC/C=C\CCCCCC(C)(O)/C=C/C#N
InChIInChI=1S/C14H23NO/c1-3-4-5-6-7-8-9-11-14(2,16)12-10-13-15/h4-5,10,12,16H,3,6-9,11H2,1-2H3/b5-4-,12-10+
InChIKeyIHBGHYDHOZBKQH-KYTHIUCFSA-N
MW221.34 g/mol
LogP3.73
Rot. Bonds8

About (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile

(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile (PubChem CID 135029564) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile.

Molecular Properties

Compound Name(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile
PubChem CID135029564
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile
SMILESCC/C=C\CCCCCC(C)(O)/C=C/C#N
InChIInChI=1S/C14H23NO/c1-3-4-5-6-7-8-9-11-14(2,16)12-10-13-15/h4-5,10,12,16H,3,6-9,11H2,1-2H3/b5-4-,12-10+
InChIKeyIHBGHYDHOZBKQH-KYTHIUCFSA-N
XLogP3.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134894684
(1R,2Z)-1-methylcyclooct-2-en-1-ol
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(E)-2-(cyclohexen-1-yl)oct-3-en-2-ol
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7-Methylnonadec-8-en-7-ol
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(4E)-3-methyl-4-pentyldeca-1,4-dien-3-ol
CID 15013190
(3E)-1-[(E)-prop-1-enyl]cyclododec-3-en-1-ol
CID 18348364
1-Prop-1-enylcyclododec-3-en-1-ol
CID 53765620
(3Z)-1-[(Z)-prop-1-enyl]cyclododec-3-en-1-ol
CID 69575941
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CID 69575946

Frequently Asked Questions

What is the IUPAC name of (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile?
The IUPAC name of (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile (CID 135029564) is (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile.
What is the SMILES notation for (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile?
The canonical SMILES for (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile is CC/C=C\CCCCCC(C)(O)/C=C/C#N.
What is the InChIKey of (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile?
The InChIKey is IHBGHYDHOZBKQH-KYTHIUCFSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-4-5-6-7-8-9-11-14(2,16)12-10-13-15/h4-5,10,12,16H,3,6-9,11H2,1-2H3/b5-4-,12-10+.
What are the key properties of (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile?
(2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile has a molecular weight of 221.34 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,10Z)-4-hydroxy-4-methyltrideca-2,10-dienenitrile is sourced from PubChem (CID 135029564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).