3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea

C15H32N2O2 — CID 145418996

IUPAC3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea
SMILESCC(C)(C)CC(C)(OCCCNC(N)=O)C(C)(C)C
InChIInChI=1S/C15H32N2O2/c1-13(2,3)11-15(7,14(4,5)6)19-10-8-9-17-12(16)18/h8-11H2,1-7H3,(H3,16,17,18)
InChIKeyZCEAANUBCFAJLL-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.30
Rot. Bonds6

About 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea

3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea (PubChem CID 145418996) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea.

Molecular Properties

Compound Name3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea
PubChem CID145418996
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea
SMILESCC(C)(C)CC(C)(OCCCNC(N)=O)C(C)(C)C
InChIInChI=1S/C15H32N2O2/c1-13(2,3)11-15(7,14(4,5)6)19-10-8-9-17-12(16)18/h8-11H2,1-7H3,(H3,16,17,18)
InChIKeyZCEAANUBCFAJLL-UHFFFAOYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea?
The IUPAC name of 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea (CID 145418996) is 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea.
What is the SMILES notation for 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea?
The canonical SMILES for 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea is CC(C)(C)CC(C)(OCCCNC(N)=O)C(C)(C)C.
What is the InChIKey of 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea?
The InChIKey is ZCEAANUBCFAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2/c1-13(2,3)11-15(7,14(4,5)6)19-10-8-9-17-12(16)18/h8-11H2,1-7H3,(H3,16,17,18).
What are the key properties of 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea?
3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea has a molecular weight of 272.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propylurea is sourced from PubChem (CID 145418996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).