1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea

C14H30N2O2 — CID 109379615

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H30N2O2/c1-6-7-8-9-15-13(18)16-10-14(4,5)12(17)11(2)3/h11-12,17H,6-10H2,1-5H3,(H2,15,16,18)
InChIKeyZUXBSVBYAFNYBJ-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.52
Rot. Bonds8

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea (PubChem CID 109379615) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
PubChem CID109379615
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H30N2O2/c1-6-7-8-9-15-13(18)16-10-14(4,5)12(17)11(2)3/h11-12,17H,6-10H2,1-5H3,(H2,15,16,18)
InChIKeyZUXBSVBYAFNYBJ-UHFFFAOYSA-N
XLogP2.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
1-propyl-3-tridecylurea
CID 10934987
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389950
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389858
1-tert-butyl-3-hexylurea
CID 115571487

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea (CID 109379615) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea is CCCCCNC(=O)NCC(C)(C)C(O)C(C)C.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea?
The InChIKey is ZUXBSVBYAFNYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-6-7-8-9-15-13(18)16-10-14(4,5)12(17)11(2)3/h11-12,17H,6-10H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea has a molecular weight of 258.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea is sourced from PubChem (CID 109379615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).