2-(2,5-didecoxyphenyl)prop-2-enenitrile

C29H47NO2 — CID 100936696

IUPAC2-(2,5-didecoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1cc(OCCCCCCCCCC)ccc1OCCCCCCCCCC
InChIInChI=1S/C29H47NO2/c1-4-6-8-10-12-14-16-18-22-31-27-20-21-29(28(24-27)26(3)25-30)32-23-19-17-15-13-11-9-7-5-2/h20-21,24H,3-19,22-23H2,1-2H3
InChIKeyLUBLIBYYXXPASU-UHFFFAOYSA-N
MW441.70 g/mol
LogP9.26
Rot. Bonds21

About 2-(2,5-didecoxyphenyl)prop-2-enenitrile

2-(2,5-didecoxyphenyl)prop-2-enenitrile (PubChem CID 100936696) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is 2-(2,5-didecoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-didecoxyphenyl)prop-2-enenitrile
PubChem CID100936696
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name2-(2,5-didecoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1cc(OCCCCCCCCCC)ccc1OCCCCCCCCCC
InChIInChI=1S/C29H47NO2/c1-4-6-8-10-12-14-16-18-22-31-27-20-21-29(28(24-27)26(3)25-30)32-23-19-17-15-13-11-9-7-5-2/h20-21,24H,3-19,22-23H2,1-2H3
InChIKeyLUBLIBYYXXPASU-UHFFFAOYSA-N
XLogP9.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene
CID 102447513
2,5-didodecoxybenzoic acid
CID 168826367
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
4-decoxy-2-hexoxybenzoic acid
CID 141156533
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-decoxybenzonitrile
CID 19021371
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-didecoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2,5-didecoxyphenyl)prop-2-enenitrile (CID 100936696) is 2-(2,5-didecoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,5-didecoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,5-didecoxyphenyl)prop-2-enenitrile is C=C(C#N)c1cc(OCCCCCCCCCC)ccc1OCCCCCCCCCC.
What is the InChIKey of 2-(2,5-didecoxyphenyl)prop-2-enenitrile?
The InChIKey is LUBLIBYYXXPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO2/c1-4-6-8-10-12-14-16-18-22-31-27-20-21-29(28(24-27)26(3)25-30)32-23-19-17-15-13-11-9-7-5-2/h20-21,24H,3-19,22-23H2,1-2H3.
What are the key properties of 2-(2,5-didecoxyphenyl)prop-2-enenitrile?
2-(2,5-didecoxyphenyl)prop-2-enenitrile has a molecular weight of 441.70 g/mol, XLogP of 9.26, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-didecoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 100936696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).