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

C43H83NO5 — CID 170431813

IUPACdioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCCCN(CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC)C1CCC(CO)CC1
InChIInChI=1S/C43H83NO5/c1-5-8-11-14-17-18-20-25-34-44(40-31-29-39(38-45)30-32-40)35-26-21-19-24-33-43(4,41(46)48-36-27-22-15-12-9-6-2)42(47)49-37-28-23-16-13-10-7-3/h39-40,45H,5-38H2,1-4H3
InChIKeyOSVIYXLGNCIUPX-UHFFFAOYSA-N
MW694.14 g/mol
LogP11.74
Rot. Bonds34

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

dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate (PubChem CID 170431813) has the molecular formula C43H83NO5 and a molecular weight of 694.14 g/mol. Its IUPAC name is dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
PubChem CID170431813
Molecular FormulaC43H83NO5
Molecular Weight694.14 g/mol
Exact Mass693.63
IUPAC Namedioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate
SMILESCCCCCCCCCCN(CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC)C1CCC(CO)CC1
InChIInChI=1S/C43H83NO5/c1-5-8-11-14-17-18-20-25-34-44(40-31-29-39(38-45)30-32-40)35-26-21-19-24-33-43(4,41(46)48-36-27-22-15-12-9-6-2)42(47)49-37-28-23-16-13-10-7-3/h39-40,45H,5-38H2,1-4H3
InChIKeyOSVIYXLGNCIUPX-UHFFFAOYSA-N
XLogP11.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.14
LogP ≤ 511.74
H-Bond Donors ≤ 51
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-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The IUPAC name of dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate (CID 170431813) is dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate.
What is the SMILES notation for dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The canonical SMILES for dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate is CCCCCCCCCCN(CCCCCCC(C)(C(=O)OCCCCCCCC)C(=O)OCCCCCCCC)C1CCC(CO)CC1.
What is the InChIKey of dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
The InChIKey is OSVIYXLGNCIUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO5/c1-5-8-11-14-17-18-20-25-34-44(40-31-29-39(38-45)30-32-40)35-26-21-19-24-33-43(4,41(46)48-36-27-22-15-12-9-6-2)42(47)49-37-28-23-16-13-10-7-3/h39-40,45H,5-38H2,1-4H3.
What are the key properties of dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate?
dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate has a molecular weight of 694.14 g/mol, XLogP of 11.74, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[6-[decyl-[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioate is sourced from PubChem (CID 170431813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).