3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea

C9H16N2O — CID 126693406

IUPAC3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea
SMILESC/C=C\C(=C/C)NC(=O)N(C)C
InChIInChI=1S/C9H16N2O/c1-5-7-8(6-2)10-9(12)11(3)4/h5-7H,1-4H3,(H,10,12)/b7-5-,8-6+
InChIKeyDVRPEQGGSDLARS-CGXWXWIYSA-N
MW168.24 g/mol
LogP1.74
Rot. Bonds2

About 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea

3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea (PubChem CID 126693406) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea
PubChem CID126693406
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea
SMILESC/C=C\C(=C/C)NC(=O)N(C)C
InChIInChI=1S/C9H16N2O/c1-5-7-8(6-2)10-9(12)11(3)4/h5-7H,1-4H3,(H,10,12)/b7-5-,8-6+
InChIKeyDVRPEQGGSDLARS-CGXWXWIYSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea (CID 126693406) is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea is C/C=C\C(=C/C)NC(=O)N(C)C.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea?
The InChIKey is DVRPEQGGSDLARS-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-7-8(6-2)10-9(12)11(3)4/h5-7H,1-4H3,(H,10,12)/b7-5-,8-6+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea?
3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea has a molecular weight of 168.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 126693406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).