4-butoxy-2-ethyl-7-hydroxynonanenitrile

C15H29NO2 — CID 88857762

IUPAC4-butoxy-2-ethyl-7-hydroxynonanenitrile
SMILESCCCCOC(CCC(O)CC)CC(C#N)CC
InChIInChI=1S/C15H29NO2/c1-4-7-10-18-15(9-8-14(17)6-3)11-13(5-2)12-16/h13-15,17H,4-11H2,1-3H3
InChIKeyAXKVXZCGWYZIFE-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.66
Rot. Bonds11

About 4-butoxy-2-ethyl-7-hydroxynonanenitrile

4-butoxy-2-ethyl-7-hydroxynonanenitrile (PubChem CID 88857762) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 4-butoxy-2-ethyl-7-hydroxynonanenitrile.

Molecular Properties

Compound Name4-butoxy-2-ethyl-7-hydroxynonanenitrile
PubChem CID88857762
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name4-butoxy-2-ethyl-7-hydroxynonanenitrile
SMILESCCCCOC(CCC(O)CC)CC(C#N)CC
InChIInChI=1S/C15H29NO2/c1-4-7-10-18-15(9-8-14(17)6-3)11-13(5-2)12-16/h13-15,17H,4-11H2,1-3H3
InChIKeyAXKVXZCGWYZIFE-UHFFFAOYSA-N
XLogP3.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-ethyl-7-hydroxynonanenitrile?
The IUPAC name of 4-butoxy-2-ethyl-7-hydroxynonanenitrile (CID 88857762) is 4-butoxy-2-ethyl-7-hydroxynonanenitrile.
What is the SMILES notation for 4-butoxy-2-ethyl-7-hydroxynonanenitrile?
The canonical SMILES for 4-butoxy-2-ethyl-7-hydroxynonanenitrile is CCCCOC(CCC(O)CC)CC(C#N)CC.
What is the InChIKey of 4-butoxy-2-ethyl-7-hydroxynonanenitrile?
The InChIKey is AXKVXZCGWYZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-7-10-18-15(9-8-14(17)6-3)11-13(5-2)12-16/h13-15,17H,4-11H2,1-3H3.
What are the key properties of 4-butoxy-2-ethyl-7-hydroxynonanenitrile?
4-butoxy-2-ethyl-7-hydroxynonanenitrile has a molecular weight of 255.40 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-ethyl-7-hydroxynonanenitrile is sourced from PubChem (CID 88857762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).