1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile

C26H41NO — CID 19980001

IUPAC1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCOc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1
InChIInChI=1S/C26H41NO/c1-4-6-7-8-9-10-19-28-25-13-11-23(12-14-25)24-15-17-26(21-27,18-16-24)20-22(3)5-2/h11-14,22,24H,4-10,15-20H2,1-3H3
InChIKeyBDWFFZQZQKJANE-UHFFFAOYSA-N
MW383.62 g/mol
LogP8.03
Rot. Bonds12

About 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile

1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile (PubChem CID 19980001) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
PubChem CID19980001
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCOc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1
InChIInChI=1S/C26H41NO/c1-4-6-7-8-9-10-19-28-25-13-11-23(12-14-25)24-15-17-26(21-27,18-16-24)20-22(3)5-2/h11-14,22,24H,4-10,15-20H2,1-3H3
InChIKeyBDWFFZQZQKJANE-UHFFFAOYSA-N
XLogP8.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
CID 67859754
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile (CID 19980001) is 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile is CCCCCCCCOc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1.
What is the InChIKey of 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile?
The InChIKey is BDWFFZQZQKJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO/c1-4-6-7-8-9-10-19-28-25-13-11-23(12-14-25)24-15-17-26(21-27,18-16-24)20-22(3)5-2/h11-14,22,24H,4-10,15-20H2,1-3H3.
What are the key properties of 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile?
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile has a molecular weight of 383.62 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 19980001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).