dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate

C33H63NO5 — CID 170431661

IUPACdioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNC1CCC(CO)CC1)C(=O)OCCCCCCCC
InChIInChI=1S/C33H63NO5/c1-4-6-8-10-14-18-26-38-31(36)33(3,32(37)39-27-19-15-11-9-7-5-2)24-16-12-13-17-25-34-30-22-20-29(28-35)21-23-30/h29-30,34-35H,4-28H2,1-3H3
InChIKeyIZHABJDALLGXAQ-UHFFFAOYSA-N
MW553.87 g/mol
LogP7.89
Rot. Bonds25

About dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate

dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate (PubChem CID 170431661) has the molecular formula C33H63NO5 and a molecular weight of 553.87 g/mol. Its IUPAC name is dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
PubChem CID170431661
Molecular FormulaC33H63NO5
Molecular Weight553.87 g/mol
Exact Mass553.47
IUPAC Namedioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(CCCCCCNC1CCC(CO)CC1)C(=O)OCCCCCCCC
InChIInChI=1S/C33H63NO5/c1-4-6-8-10-14-18-26-38-31(36)33(3,32(37)39-27-19-15-11-9-7-5-2)24-16-12-13-17-25-34-30-22-20-29(28-35)21-23-30/h29-30,34-35H,4-28H2,1-3H3
InChIKeyIZHABJDALLGXAQ-UHFFFAOYSA-N
XLogP7.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The IUPAC name of dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate (CID 170431661) is dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate.
What is the SMILES notation for dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The canonical SMILES for dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate is CCCCCCCCOC(=O)C(C)(CCCCCCNC1CCC(CO)CC1)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The InChIKey is IZHABJDALLGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO5/c1-4-6-8-10-14-18-26-38-31(36)33(3,32(37)39-27-19-15-11-9-7-5-2)24-16-12-13-17-25-34-30-22-20-29(28-35)21-23-30/h29-30,34-35H,4-28H2,1-3H3.
What are the key properties of dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate has a molecular weight of 553.87 g/mol, XLogP of 7.89, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate is sourced from PubChem (CID 170431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).