4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile

C25H37N5O5 — CID 170011516

IUPAC4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
SMILESN#CCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N
InChIInChI=1S/C25H37N5O5/c26-11-1-6-16-31-21-23(33-18-8-3-13-28)25(35-20-10-5-15-30)24(34-19-9-4-14-29)22-32-17-7-2-12-27/h23-25H,1-10,16-22H2
InChIKeyBFMGZXBKWICKSO-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.69
Rot. Bonds24

About 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile

4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile (PubChem CID 170011516) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile.

Molecular Properties

Compound Name4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
PubChem CID170011516
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
SMILESN#CCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N
InChIInChI=1S/C25H37N5O5/c26-11-1-6-16-31-21-23(33-18-8-3-13-28)25(35-20-10-5-15-30)24(34-19-9-4-14-29)22-32-17-7-2-12-27/h23-25H,1-10,16-22H2
InChIKeyBFMGZXBKWICKSO-UHFFFAOYSA-N
XLogP3.69
TPSA165.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
CID 170037344
3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
CID 170012293
3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
CID 170097064
3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
CID 143800330
4-(cyanomethoxy)butanenitrile
CID 142730412
1,2,3,4-tetraethoxy-5-[4-(2,3,4,5-tetraethoxypentoxy)butoxy]pentane
CID 129150171
4-but-3-ynoxybutanenitrile
CID 134336232
4-pentoxybutanenitrile
CID 43275140
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
4-hydroperoxybutanenitrile
CID 56625619
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
5-(2-methylpentoxy)pentanenitrile
CID 103283756

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile?
The IUPAC name of 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile (CID 170011516) is 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile.
What is the SMILES notation for 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile?
The canonical SMILES for 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile is N#CCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N.
What is the InChIKey of 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile?
The InChIKey is BFMGZXBKWICKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5/c26-11-1-6-16-31-21-23(33-18-8-3-13-28)25(35-20-10-5-15-30)24(34-19-9-4-14-29)22-32-17-7-2-12-27/h23-25H,1-10,16-22H2.
What are the key properties of 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile?
4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile has a molecular weight of 487.60 g/mol, XLogP of 3.69, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile is sourced from PubChem (CID 170011516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).