methane;1,1,3-trioctylurea

C26H56N2O — CID 163789497

IUPACmethane;1,1,3-trioctylurea
SMILESC.CCCCCCCCNC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H52N2O.CH4/c1-4-7-10-13-16-19-22-26-25(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-24H2,1-3H3,(H,26,28);1H4
InChIKeyMVKWYVNYWLVLMS-UHFFFAOYSA-N
MW412.75 g/mol
LogP8.72
Rot. Bonds21

About methane;1,1,3-trioctylurea

methane;1,1,3-trioctylurea (PubChem CID 163789497) has the molecular formula C26H56N2O and a molecular weight of 412.75 g/mol. Its IUPAC name is methane;1,1,3-trioctylurea.

Molecular Properties

Compound Namemethane;1,1,3-trioctylurea
PubChem CID163789497
Molecular FormulaC26H56N2O
Molecular Weight412.75 g/mol
Exact Mass412.44
IUPAC Namemethane;1,1,3-trioctylurea
SMILESC.CCCCCCCCNC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C25H52N2O.CH4/c1-4-7-10-13-16-19-22-26-25(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-24H2,1-3H3,(H,26,28);1H4
InChIKeyMVKWYVNYWLVLMS-UHFFFAOYSA-N
XLogP8.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-tri(undecyl)urea
CID 168918847
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
1-octyl-1,3-dipropylurea
CID 87897947
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
CID 88947493
CID 88947493
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
N,N'-diheptyloxamide
CID 3417538
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
1,1,3-trihexylthiourea
CID 19875506
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813

Frequently Asked Questions

What is the IUPAC name of methane;1,1,3-trioctylurea?
The IUPAC name of methane;1,1,3-trioctylurea (CID 163789497) is methane;1,1,3-trioctylurea.
What is the SMILES notation for methane;1,1,3-trioctylurea?
The canonical SMILES for methane;1,1,3-trioctylurea is C.CCCCCCCCNC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of methane;1,1,3-trioctylurea?
The InChIKey is MVKWYVNYWLVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O.CH4/c1-4-7-10-13-16-19-22-26-25(28)27(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h4-24H2,1-3H3,(H,26,28);1H4.
What are the key properties of methane;1,1,3-trioctylurea?
methane;1,1,3-trioctylurea has a molecular weight of 412.75 g/mol, XLogP of 8.72, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,1,3-trioctylurea is sourced from PubChem (CID 163789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).