(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile

C16H21NO2 — CID 89223770

IUPAC(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile
SMILESC=C/C=C(\C=C=CC(C#N)C1(O)CCCCC1)OC
InChIInChI=1S/C16H21NO2/c1-3-8-15(19-2)10-7-9-14(13-17)16(18)11-5-4-6-12-16/h3,8-10,14,18H,1,4-6,11-12H2,2H3/b15-8+
InChIKeyHXCJJRAOOZBEKN-OVCLIPMQSA-N
MW259.35 g/mol
LogP3.25
Rot. Bonds5

About (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile

(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile (PubChem CID 89223770) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile
PubChem CID89223770
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile
SMILESC=C/C=C(\C=C=CC(C#N)C1(O)CCCCC1)OC
InChIInChI=1S/C16H21NO2/c1-3-8-15(19-2)10-7-9-14(13-17)16(18)11-5-4-6-12-16/h3,8-10,14,18H,1,4-6,11-12H2,2H3/b15-8+
InChIKeyHXCJJRAOOZBEKN-OVCLIPMQSA-N
XLogP3.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile?
The IUPAC name of (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile (CID 89223770) is (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile.
What is the SMILES notation for (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile?
The canonical SMILES for (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile is C=C/C=C(\C=C=CC(C#N)C1(O)CCCCC1)OC.
What is the InChIKey of (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile?
The InChIKey is HXCJJRAOOZBEKN-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-8-15(19-2)10-7-9-14(13-17)16(18)11-5-4-6-12-16/h3,8-10,14,18H,1,4-6,11-12H2,2H3/b15-8+.
What are the key properties of (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile?
(6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-(1-hydroxycyclohexyl)-6-methoxynona-3,4,6,8-tetraenenitrile is sourced from PubChem (CID 89223770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).