1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea

C44H90N2O3 — CID 123791560

IUPAC1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)NC(C)(C)CC(C)(C)CC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C44H90N2O3/c1-12-15-17-19-21-23-25-27-29-31-33-39(34-32-30-28-26-24-22-20-18-16-13-2)45-40(47)46-42(6,7)37-41(4,5)38-44(10,14-3)49-36-35-43(8,9)48-11/h39H,12-38H2,1-11H3,(H2,45,46,47)
InChIKeyGSWRODAWAUQTKS-UHFFFAOYSA-N
MW695.21 g/mol
LogP13.86
Rot. Bonds34

About 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea

1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea (PubChem CID 123791560) has the molecular formula C44H90N2O3 and a molecular weight of 695.21 g/mol. Its IUPAC name is 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea.

Molecular Properties

Compound Name1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
PubChem CID123791560
Molecular FormulaC44H90N2O3
Molecular Weight695.21 g/mol
Exact Mass694.70
IUPAC Name1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)NC(C)(C)CC(C)(C)CC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C44H90N2O3/c1-12-15-17-19-21-23-25-27-29-31-33-39(34-32-30-28-26-24-22-20-18-16-13-2)45-40(47)46-42(6,7)37-41(4,5)38-44(10,14-3)49-36-35-43(8,9)48-11/h39H,12-38H2,1-11H3,(H2,45,46,47)
InChIKeyGSWRODAWAUQTKS-UHFFFAOYSA-N
XLogP13.86
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.21
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea with MolForge

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Related Compounds

2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
CID 123787342
2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
CID 123351469
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
CID 143880292
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
CID 138487255

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea?
The IUPAC name of 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea (CID 123791560) is 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea.
What is the SMILES notation for 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea?
The canonical SMILES for 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea is CCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)NC(C)(C)CC(C)(C)CC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea?
The InChIKey is GSWRODAWAUQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90N2O3/c1-12-15-17-19-21-23-25-27-29-31-33-39(34-32-30-28-26-24-22-20-18-16-13-2)45-40(47)46-42(6,7)37-41(4,5)38-44(10,14-3)49-36-35-43(8,9)48-11/h39H,12-38H2,1-11H3,(H2,45,46,47).
What are the key properties of 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea?
1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea has a molecular weight of 695.21 g/mol, XLogP of 13.86, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methoxy-3-methylbutoxy)-2,4,4,6-tetramethyloctan-2-yl]-3-pentacosan-13-ylurea is sourced from PubChem (CID 123791560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).