1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea

C12H18N2O — CID 138569425

IUPAC1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea
SMILESC=C/C=C(CC)\C(=C/C=C)NC(=O)NC
InChIInChI=1S/C12H18N2O/c1-5-8-10(7-3)11(9-6-2)14-12(15)13-4/h5-6,8-9H,1-2,7H2,3-4H3,(H2,13,14,15)/b10-8-,11-9+
InChIKeyXNRFYYXMCDQQMT-PNQPDEHRSA-N
MW206.29 g/mol
LogP2.51
Rot. Bonds5

About 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea

1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea (PubChem CID 138569425) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea
PubChem CID138569425
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea
SMILESC=C/C=C(CC)\C(=C/C=C)NC(=O)NC
InChIInChI=1S/C12H18N2O/c1-5-8-10(7-3)11(9-6-2)14-12(15)13-4/h5-6,8-9H,1-2,7H2,3-4H3,(H2,13,14,15)/b10-8-,11-9+
InChIKeyXNRFYYXMCDQQMT-PNQPDEHRSA-N
XLogP2.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,4Z)-4-ethyl-N-methylhepta-2,4,6-trien-3-amine
CID 156719624
N-[(3Z)-3-ethylhexa-1,3,5-trien-2-yl]acetamide
CID 177208233
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
N-[(2Z,3E)-2-ethylidene-3-[(methyldiazenyl)carbamoylamino]hexa-3,5-dienoxy]propanamide
CID 135190493
(3Z)-3-ethylhexa-1,3,5-trien-2-amine
CID 143431961
ethane;(3Z,5Z)-5-ethyl-4-propylhepta-1,3,5-triene
CID 143333904
1-(3-formylpentan-3-yl)-3-methylurea
CID 170608982
1,3-dimethylurea;prop-1-ene
CID 160798014
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 143474971

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea?
The IUPAC name of 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea (CID 138569425) is 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea.
What is the SMILES notation for 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea?
The canonical SMILES for 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea is C=C/C=C(CC)\C(=C/C=C)NC(=O)NC.
What is the InChIKey of 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea?
The InChIKey is XNRFYYXMCDQQMT-PNQPDEHRSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-8-10(7-3)11(9-6-2)14-12(15)13-4/h5-6,8-9H,1-2,7H2,3-4H3,(H2,13,14,15)/b10-8-,11-9+.
What are the key properties of 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea?
1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea has a molecular weight of 206.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea is sourced from PubChem (CID 138569425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).