6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate

C44H79NO6 — CID 144696098

IUPAC6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCOc1cc(CNC)cc(OCCCCCCOC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C44H79NO6/c1-4-6-8-10-12-14-16-18-24-30-43(46)50-34-28-22-20-26-32-48-41-36-40(39-45-3)37-42(38-41)49-33-27-21-23-29-35-51-44(47)31-25-19-17-15-13-11-9-7-5-2/h36-38,45H,4-35,39H2,1-3H3
InChIKeyKCXBEZNABRMSKY-UHFFFAOYSA-N
MW718.12 g/mol
LogP12.21
Rot. Bonds38

About 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate

6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate (PubChem CID 144696098) has the molecular formula C44H79NO6 and a molecular weight of 718.12 g/mol. Its IUPAC name is 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate.

Molecular Properties

Compound Name6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
PubChem CID144696098
Molecular FormulaC44H79NO6
Molecular Weight718.12 g/mol
Exact Mass717.59
IUPAC Name6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCOc1cc(CNC)cc(OCCCCCCOC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C44H79NO6/c1-4-6-8-10-12-14-16-18-24-30-43(46)50-34-28-22-20-26-32-48-41-36-40(39-45-3)37-42(38-41)49-33-27-21-23-29-35-51-44(47)31-25-19-17-15-13-11-9-7-5-2/h36-38,45H,4-35,39H2,1-3H3
InChIKeyKCXBEZNABRMSKY-UHFFFAOYSA-N
XLogP12.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.12
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate 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

1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
CID 144696114
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359707
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956
(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
pentacosyl octadecanoate
CID 3085781

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate?
The IUPAC name of 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate (CID 144696098) is 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate.
What is the SMILES notation for 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate?
The canonical SMILES for 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCOc1cc(CNC)cc(OCCCCCCOC(=O)CCCCCCCCCCC)c1.
What is the InChIKey of 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate?
The InChIKey is KCXBEZNABRMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO6/c1-4-6-8-10-12-14-16-18-24-30-43(46)50-34-28-22-20-26-32-48-41-36-40(39-45-3)37-42(38-41)49-33-27-21-23-29-35-51-44(47)31-25-19-17-15-13-11-9-7-5-2/h36-38,45H,4-35,39H2,1-3H3.
What are the key properties of 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate?
6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate has a molecular weight of 718.12 g/mol, XLogP of 12.21, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate is sourced from PubChem (CID 144696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).