[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate

C21H38O4 — CID 166645711

IUPAC[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)OC1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-16-8-13-19(24-14-16)17-9-11-18(12-10-17)25-20(23)21(2,3)15-22/h16-19,22H,4-15H2,1-3H3
InChIKeySNJZUMXAFKFLBD-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.48
Rot. Bonds8

About [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate

[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 166645711) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID166645711
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)OC1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-16-8-13-19(24-14-16)17-9-11-18(12-10-17)25-20(23)21(2,3)15-22/h16-19,22H,4-15H2,1-3H3
InChIKeySNJZUMXAFKFLBD-UHFFFAOYSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
5-ethoxy-2-(4-pentylcyclohexyl)oxane
CID 58620552
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
2-(4-methoxycyclohexyl)-5-[2-(4-propylcyclohexyl)ethyl]oxane
CID 58620720
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
(4-dodecylcyclohexyl) 2-chlorobutanoate
CID 155660051

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate (CID 166645711) is [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate is CCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)OC1.
What is the InChIKey of [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is SNJZUMXAFKFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-16-8-13-19(24-14-16)17-9-11-18(12-10-17)25-20(23)21(2,3)15-22/h16-19,22H,4-15H2,1-3H3.
What are the key properties of [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 354.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 166645711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).