1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea

C12H20N2O — CID 134419914

IUPAC1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea
SMILESC/C=C\C=C(/C=C\C)NC(=O)NC(C)C
InChIInChI=1S/C12H20N2O/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h5-10H,1-4H3,(H2,13,14,15)/b7-5-,8-6-,11-9+
InChIKeyCXOHBPUFOOVRBC-JDDXFTJCSA-N
MW208.31 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea

1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea (PubChem CID 134419914) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea
PubChem CID134419914
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea
SMILESC/C=C\C=C(/C=C\C)NC(=O)NC(C)C
InChIInChI=1S/C12H20N2O/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h5-10H,1-4H3,(H2,13,14,15)/b7-5-,8-6-,11-9+
InChIKeyCXOHBPUFOOVRBC-JDDXFTJCSA-N
XLogP2.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea (CID 134419914) is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea is C/C=C\C=C(/C=C\C)NC(=O)NC(C)C.
What is the InChIKey of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea?
The InChIKey is CXOHBPUFOOVRBC-JDDXFTJCSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-7-9-11(8-6-2)14-12(15)13-10(3)4/h5-10H,1-4H3,(H2,13,14,15)/b7-5-,8-6-,11-9+.
What are the key properties of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea?
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea has a molecular weight of 208.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 134419914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).