cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile

C23H41NO2 — CID 67951879

IUPACcis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile
SMILESCCCCCCC[C@H]1C(C#N)C[C@@H](O)C1CCCC(O)C1(CC)CCC1
InChIInChI=1S/C23H41NO2/c1-3-5-6-7-8-11-19-18(17-24)16-21(25)20(19)12-9-13-22(26)23(4-2)14-10-15-23/h18-22,25-26H,3-16H2,1-2H3/t18?,19-,20?,21+,22?/m0/s1
InChIKeyUVLCILYFDPCSKJ-HIEFOBODSA-N
MW363.59 g/mol
LogP5.60
Rot. Bonds12

About cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile

cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile (PubChem CID 67951879) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile
PubChem CID67951879
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Namecis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile
SMILESCCCCCCC[C@H]1C(C#N)C[C@@H](O)C1CCCC(O)C1(CC)CCC1
InChIInChI=1S/C23H41NO2/c1-3-5-6-7-8-11-19-18(17-24)16-21(25)20(19)12-9-13-22(26)23(4-2)14-10-15-23/h18-22,25-26H,3-16H2,1-2H3/t18?,19-,20?,21+,22?/m0/s1
InChIKeyUVLCILYFDPCSKJ-HIEFOBODSA-N
XLogP5.60
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile?
The IUPAC name of cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile (CID 67951879) is cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile?
The canonical SMILES for cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile is CCCCCCC[C@H]1C(C#N)C[C@@H](O)C1CCCC(O)C1(CC)CCC1.
What is the InChIKey of cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile?
The InChIKey is UVLCILYFDPCSKJ-HIEFOBODSA-N. The full InChI is InChI=1S/C23H41NO2/c1-3-5-6-7-8-11-19-18(17-24)16-21(25)20(19)12-9-13-22(26)23(4-2)14-10-15-23/h18-22,25-26H,3-16H2,1-2H3/t18?,19-,20?,21+,22?/m0/s1.
What are the key properties of cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile?
cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile has a molecular weight of 363.59 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-3-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-2-heptyl-4-hydroxycyclopentane-1-carbonitrile is sourced from PubChem (CID 67951879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).