3-[(E)-hex-2-enyl]-1,1-dimethylurea

C9H18N2O — CID 15112126

IUPAC3-[(E)-hex-2-enyl]-1,1-dimethylurea
SMILESCCC/C=C/CNC(=O)N(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h6-7H,4-5,8H2,1-3H3,(H,10,12)/b7-6+
InChIKeyPZAVWUKCXVLNJY-VOTSOKGWSA-N
MW170.26 g/mol
LogP1.61
Rot. Bonds4

About 3-[(E)-hex-2-enyl]-1,1-dimethylurea

3-[(E)-hex-2-enyl]-1,1-dimethylurea (PubChem CID 15112126) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-[(E)-hex-2-enyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(E)-hex-2-enyl]-1,1-dimethylurea
PubChem CID15112126
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-[(E)-hex-2-enyl]-1,1-dimethylurea
SMILESCCC/C=C/CNC(=O)N(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h6-7H,4-5,8H2,1-3H3,(H,10,12)/b7-6+
InChIKeyPZAVWUKCXVLNJY-VOTSOKGWSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[(E)-hex-2-enyl]-1,1-dimethylurea?
The IUPAC name of 3-[(E)-hex-2-enyl]-1,1-dimethylurea (CID 15112126) is 3-[(E)-hex-2-enyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(E)-hex-2-enyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(E)-hex-2-enyl]-1,1-dimethylurea is CCC/C=C/CNC(=O)N(C)C.
What is the InChIKey of 3-[(E)-hex-2-enyl]-1,1-dimethylurea?
The InChIKey is PZAVWUKCXVLNJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-5-6-7-8-10-9(12)11(2)3/h6-7H,4-5,8H2,1-3H3,(H,10,12)/b7-6+.
What are the key properties of 3-[(E)-hex-2-enyl]-1,1-dimethylurea?
3-[(E)-hex-2-enyl]-1,1-dimethylurea has a molecular weight of 170.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-2-enyl]-1,1-dimethylurea is sourced from PubChem (CID 15112126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).