(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile

C16H23NO — CID 102008263

IUPAC(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile
SMILESCC(=C/C#N)/C=C/C=C(C)/C(C)=C/[C@H](C)[C@@H](C)O
InChIInChI=1S/C16H23NO/c1-12(9-10-17)7-6-8-13(2)14(3)11-15(4)16(5)18/h6-9,11,15-16,18H,1-5H3/b7-6+,12-9-,13-8+,14-11+/t15-,16+/m0/s1
InChIKeyIXHIRKVBUWBEJJ-YFOWTZGQSA-N
MW245.37 g/mol
LogP3.92
Rot. Bonds5

About (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile

(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile (PubChem CID 102008263) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile
PubChem CID102008263
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile
SMILESCC(=C/C#N)/C=C/C=C(C)/C(C)=C/[C@H](C)[C@@H](C)O
InChIInChI=1S/C16H23NO/c1-12(9-10-17)7-6-8-13(2)14(3)11-15(4)16(5)18/h6-9,11,15-16,18H,1-5H3/b7-6+,12-9-,13-8+,14-11+/t15-,16+/m0/s1
InChIKeyIXHIRKVBUWBEJJ-YFOWTZGQSA-N
XLogP3.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile?
The IUPAC name of (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile (CID 102008263) is (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile is CC(=C/C#N)/C=C/C=C(C)/C(C)=C/[C@H](C)[C@@H](C)O.
What is the InChIKey of (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile?
The InChIKey is IXHIRKVBUWBEJJ-YFOWTZGQSA-N. The full InChI is InChI=1S/C16H23NO/c1-12(9-10-17)7-6-8-13(2)14(3)11-15(4)16(5)18/h6-9,11,15-16,18H,1-5H3/b7-6+,12-9-,13-8+,14-11+/t15-,16+/m0/s1.
What are the key properties of (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile?
(2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile has a molecular weight of 245.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10S,11R)-11-hydroxy-3,7,8,10-tetramethyldodeca-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 102008263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).