4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile

C15H26N2O2 — CID 89197655

IUPAC4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile
SMILESCCC(C)(CCC#N)OCCCC(C)OCCC#N
InChIInChI=1S/C15H26N2O2/c1-4-15(3,9-6-10-16)19-13-5-8-14(2)18-12-7-11-17/h14H,4-9,12-13H2,1-3H3
InChIKeyAHLZXZNGFJNQTE-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.57
Rot. Bonds11

About 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile

4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile (PubChem CID 89197655) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile.

Molecular Properties

Compound Name4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile
PubChem CID89197655
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile
SMILESCCC(C)(CCC#N)OCCCC(C)OCCC#N
InChIInChI=1S/C15H26N2O2/c1-4-15(3,9-6-10-16)19-13-5-8-14(2)18-12-7-11-17/h14H,4-9,12-13H2,1-3H3
InChIKeyAHLZXZNGFJNQTE-UHFFFAOYSA-N
XLogP3.57
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-Cyanoethoxy)-4-methylpentoxy]-4-methylpentanenitrile
CID 91220795
4-Methyl-4-(3-methylbutoxy)hexanenitrile
CID 123469922
4-Ethoxy-2-ethylpentanenitrile
CID 129286726
1-Propan-2-yloxycyclopentane-1-carbonitrile
CID 131208750
(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile
CID 134570440
2-(1-Cyano-4-methylpentoxy)-5-methylhexanenitrile
CID 141061071
4-Ethoxy-2-ethyl-4-methylhexanenitrile
CID 149789520
3-[4-(2-Cyanoethoxy)-3-methylpentoxy]propanenitrile
CID 153806367
5-Ethoxy-4-methylhexanenitrile
CID 13003549
5-Ethoxy-4,5-dimethylhexanenitrile
CID 13003551
2-Ethoxy-2-ethylhexanenitrile
CID 66070483
2-Ethoxy-2-ethyl-4-methylhexanenitrile
CID 66070896

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile?
The IUPAC name of 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile (CID 89197655) is 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile.
What is the SMILES notation for 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile?
The canonical SMILES for 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile is CCC(C)(CCC#N)OCCCC(C)OCCC#N.
What is the InChIKey of 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile?
The InChIKey is AHLZXZNGFJNQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-4-15(3,9-6-10-16)19-13-5-8-14(2)18-12-7-11-17/h14H,4-9,12-13H2,1-3H3.
What are the key properties of 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile?
4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile has a molecular weight of 266.38 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethoxy)pentoxy]-4-methylhexanenitrile is sourced from PubChem (CID 89197655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).