1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea

C11H22N2O2 — CID 110007179

IUPAC1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESC=CC(C)NC(=O)NC(CO)CC(C)C
InChIInChI=1S/C11H22N2O2/c1-5-9(4)12-11(15)13-10(7-14)6-8(2)3/h5,8-10,14H,1,6-7H2,2-4H3,(H2,12,13,15)
InChIKeyIIVSRHDSNUXWAC-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.27
Rot. Bonds6

About 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea

1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea (PubChem CID 110007179) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea
PubChem CID110007179
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESC=CC(C)NC(=O)NC(CO)CC(C)C
InChIInChI=1S/C11H22N2O2/c1-5-9(4)12-11(15)13-10(7-14)6-8(2)3/h5,8-10,14H,1,6-7H2,2-4H3,(H2,12,13,15)
InChIKeyIIVSRHDSNUXWAC-UHFFFAOYSA-N
XLogP1.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The IUPAC name of 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea (CID 110007179) is 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea is C=CC(C)NC(=O)NC(CO)CC(C)C.
What is the InChIKey of 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The InChIKey is IIVSRHDSNUXWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-5-9(4)12-11(15)13-10(7-14)6-8(2)3/h5,8-10,14H,1,6-7H2,2-4H3,(H2,12,13,15).
What are the key properties of 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea?
1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea has a molecular weight of 214.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-(1-hydroxy-4-methylpentan-2-yl)urea is sourced from PubChem (CID 110007179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).