2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile

C30H48N2O2 — CID 5060018

IUPAC2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
SMILESCC(C)CCCC(C)CCOc1cc(CC#N)c(OCCC(C)CCCC(C)C)cc1CC#N
InChIInChI=1S/C30H48N2O2/c1-23(2)9-7-11-25(5)15-19-33-29-21-28(14-18-32)30(22-27(29)13-17-31)34-20-16-26(6)12-8-10-24(3)4/h21-26H,7-16,19-20H2,1-6H3
InChIKeyKGJJVMVPAVTWCT-UHFFFAOYSA-N
MW468.73 g/mol
LogP8.28
Rot. Bonds18

About 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile

2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile (PubChem CID 5060018) has the molecular formula C30H48N2O2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
PubChem CID5060018
Molecular FormulaC30H48N2O2
Molecular Weight468.73 g/mol
Exact Mass468.37
IUPAC Name2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
SMILESCC(C)CCCC(C)CCOc1cc(CC#N)c(OCCC(C)CCCC(C)C)cc1CC#N
InChIInChI=1S/C30H48N2O2/c1-23(2)9-7-11-25(5)15-19-33-29-21-28(14-18-32)30(22-27(29)13-17-31)34-20-16-26(6)12-8-10-24(3)4/h21-26H,7-16,19-20H2,1-6H3
InChIKeyKGJJVMVPAVTWCT-UHFFFAOYSA-N
XLogP8.28
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
CID 11261190
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile (CID 5060018) is 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile is CC(C)CCCC(C)CCOc1cc(CC#N)c(OCCC(C)CCCC(C)C)cc1CC#N.
What is the InChIKey of 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile?
The InChIKey is KGJJVMVPAVTWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O2/c1-23(2)9-7-11-25(5)15-19-33-29-21-28(14-18-32)30(22-27(29)13-17-31)34-20-16-26(6)12-8-10-24(3)4/h21-26H,7-16,19-20H2,1-6H3.
What are the key properties of 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile?
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile has a molecular weight of 468.73 g/mol, XLogP of 8.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile is sourced from PubChem (CID 5060018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).