2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile

C33H53NO — CID 57027511

IUPAC2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
SMILESCCCCCCCOc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C33H53NO/c1-3-5-7-8-16-26-35-31-19-17-29(18-20-31)33(24-14-10-15-25-33)30(28-34)27-32(21-11-6-4-2)22-12-9-13-23-32/h17-20,30H,3-16,21-27H2,1-2H3
InChIKeyIVDOSRNEWCQSMP-UHFFFAOYSA-N
MW479.79 g/mol
LogP10.30
Rot. Bonds15

About 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile

2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile (PubChem CID 57027511) has the molecular formula C33H53NO and a molecular weight of 479.79 g/mol. Its IUPAC name is 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
PubChem CID57027511
Molecular FormulaC33H53NO
Molecular Weight479.79 g/mol
Exact Mass479.41
IUPAC Name2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
SMILESCCCCCCCOc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C33H53NO/c1-3-5-7-8-16-26-35-31-19-17-29(18-20-31)33(24-14-10-15-25-33)30(28-34)27-32(21-11-6-4-2)22-12-9-13-23-32/h17-20,30H,3-16,21-27H2,1-2H3
InChIKeyIVDOSRNEWCQSMP-UHFFFAOYSA-N
XLogP10.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 510.30
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

2-[1-(4-octylphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile
CID 57149111
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
2,3-bis(1-butylcyclohexyl)propanenitrile
CID 57225511
[4-(4-octoxyphenyl)phenyl] 1-(4-cyanoheptyl)cyclohexane-1-carboxylate
CID 139769415
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
4-decoxybenzonitrile
CID 19021371
4-butoxy-2-methyl-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57187118
1,4-dipentoxybenzene
CID 18314717
2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine
CID 57125806
1,1-di(nonyl)cyclopentane
CID 154318487

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The IUPAC name of 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile (CID 57027511) is 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile.
What is the SMILES notation for 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The canonical SMILES for 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile is CCCCCCCOc1ccc(C2(C(C#N)CC3(CCCCC)CCCCC3)CCCCC2)cc1.
What is the InChIKey of 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
The InChIKey is IVDOSRNEWCQSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO/c1-3-5-7-8-16-26-35-31-19-17-29(18-20-31)33(24-14-10-15-25-33)30(28-34)27-32(21-11-6-4-2)22-12-9-13-23-32/h17-20,30H,3-16,21-27H2,1-2H3.
What are the key properties of 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile?
2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile has a molecular weight of 479.79 g/mol, XLogP of 10.30, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-heptoxyphenyl)cyclohexyl]-3-(1-pentylcyclohexyl)propanenitrile is sourced from PubChem (CID 57027511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).