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

C25H40N4O5 — CID 170037344

IUPAC4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
SMILESCCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N
InChIInChI=1S/C25H40N4O5/c1-2-3-16-30-21-23(32-18-9-5-13-27)25(34-20-11-7-15-29)24(33-19-10-6-14-28)22-31-17-8-4-12-26/h23-25H,2-11,16-22H2,1H3
InChIKeyBEVIPAUTDYVWQU-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.19
Rot. Bonds24

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

4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile (PubChem CID 170037344) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
PubChem CID170037344
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Name4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
SMILESCCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N
InChIInChI=1S/C25H40N4O5/c1-2-3-16-30-21-23(32-18-9-5-13-27)25(34-20-11-7-15-29)24(33-19-10-6-14-28)22-31-17-8-4-12-26/h23-25H,2-11,16-22H2,1H3
InChIKeyBEVIPAUTDYVWQU-UHFFFAOYSA-N
XLogP4.19
TPSA141.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
CID 170011516
4-pentoxybutanenitrile
CID 43275140
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
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
CID 89338434
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
1,2,3,4-tetraethoxy-5-[4-(2,3,4,5-tetraethoxypentoxy)butoxy]pentane
CID 129150171
methane;1,2,3,4-tetrapropoxy-5-(2,3,4,5-tetrapropoxypentoxymethoxy)pentane
CID 158581549
5-(2-methylpentoxy)pentanenitrile
CID 103283756
(3S,4R,5R,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptan-1-ol
CID 89338554
1,2-dibutoxyhexane
CID 19805858

Frequently Asked Questions

What is the IUPAC name of 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile?
The IUPAC name of 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile (CID 170037344) is 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile.
What is the SMILES notation for 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile?
The canonical SMILES for 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile is CCCCOCC(OCCCC#N)C(OCCCC#N)C(COCCCC#N)OCCCC#N.
What is the InChIKey of 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile?
The InChIKey is BEVIPAUTDYVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-2-3-16-30-21-23(32-18-9-5-13-27)25(34-20-11-7-15-29)24(33-19-10-6-14-28)22-31-17-8-4-12-26/h23-25H,2-11,16-22H2,1H3.
What are the key properties of 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile?
4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile has a molecular weight of 476.62 g/mol, XLogP of 4.19, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile is sourced from PubChem (CID 170037344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).