2-Ethyl-3-hydroxy-3-propylhexanenitrile

Name: 2-Ethyl-3-hydroxy-3-propylhexanenitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₂₁NO — CID 114867109

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-ethyl-3-hydroxy-3-propylhexanenitrile

SMILESCCCC(O)(CCC)C(C#N)CC

InChIInChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3

InChIKeyKZVCNTNQWPAGOU-UHFFFAOYSA-N

MW183.30 g/mol

LogP2.87

Rot. Bonds6

About 2-Ethyl-3-hydroxy-3-propylhexanenitrile

2-Ethyl-3-hydroxy-3-propylhexanenitrile (PubChem CID 114867109) has the molecular formula C₁₁H₂₁NO and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-3-propylhexanenitrile.

Molecular Properties

Compound Name	2-Ethyl-3-hydroxy-3-propylhexanenitrile
PubChem CID	114867109
Molecular Formula	C₁₁H₂₁NO
Molecular Weight	183.30 g/mol
Exact Mass	183.16
IUPAC Name	2-ethyl-3-hydroxy-3-propylhexanenitrile
SMILES	CCCC(O)(CCC)C(C#N)CC
InChI	InChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3
InChIKey	KZVCNTNQWPAGOU-UHFFFAOYSA-N
XLogP	2.87
TPSA	44.02 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	183.30
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-Ethyl-3-hydroxy-3-propylhexanenitrile?

The IUPAC name of 2-Ethyl-3-hydroxy-3-propylhexanenitrile (CID 114867109) is 2-ethyl-3-hydroxy-3-propylhexanenitrile.

What is the SMILES notation for 2-Ethyl-3-hydroxy-3-propylhexanenitrile?

The canonical SMILES for 2-Ethyl-3-hydroxy-3-propylhexanenitrile is CCCC(O)(CCC)C(C#N)CC.

What is the InChIKey of 2-Ethyl-3-hydroxy-3-propylhexanenitrile?

The InChIKey is KZVCNTNQWPAGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-7-11(13,8-5-2)10(6-3)9-12/h10,13H,4-8H2,1-3H3.

What are the key properties of 2-Ethyl-3-hydroxy-3-propylhexanenitrile?

2-Ethyl-3-hydroxy-3-propylhexanenitrile has a molecular weight of 183.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Ethyl-3-hydroxy-3-propylhexanenitrile is sourced from PubChem (CID 114867109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 114867109 — identifiers, structure, computed properties (public domain)

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