[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate

C24H44O3 — CID 139457112

IUPAC[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)CC1
InChIInChI=1S/C24H44O3/c1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)27-23(26)24(2,3)18-25/h19-22,25H,4-18H2,1-3H3
InChIKeyIQSGAEOWUMQBSG-UHFFFAOYSA-N
MW380.61 g/mol
LogP6.27
Rot. Bonds10

About [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate

[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 139457112) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID139457112
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)CC1
InChIInChI=1S/C24H44O3/c1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)27-23(26)24(2,3)18-25/h19-22,25H,4-18H2,1-3H3
InChIKeyIQSGAEOWUMQBSG-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-pentyloxan-2-yl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645711
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(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-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate (CID 139457112) is [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate is CCCCCCCC1CCC(C2CCC(OC(=O)C(C)(C)CO)CC2)CC1.
What is the InChIKey of [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is IQSGAEOWUMQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)27-23(26)24(2,3)18-25/h19-22,25H,4-18H2,1-3H3.
What are the key properties of [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate?
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 380.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 139457112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).