1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea

C13H22N2O — CID 91119658

IUPAC1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea
SMILESCC=CC=CC(=C(C)C)C(C)NC(=O)NC
InChIInChI=1S/C13H22N2O/c1-6-7-8-9-12(10(2)3)11(4)15-13(16)14-5/h6-9,11H,1-5H3,(H2,14,15,16)
InChIKeyXSJGSOOCGRQYGN-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.77
Rot. Bonds4

About 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea

1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea (PubChem CID 91119658) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea
PubChem CID91119658
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea
SMILESCC=CC=CC(=C(C)C)C(C)NC(=O)NC
InChIInChI=1S/C13H22N2O/c1-6-7-8-9-12(10(2)3)11(4)15-13(16)14-5/h6-9,11H,1-5H3,(H2,14,15,16)
InChIKeyXSJGSOOCGRQYGN-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.77
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

2,4,6-Cycloheptatrienyl urea
CID 286070
3,4,7,8-Tetrahydroquinazolin-2(1h)-one
CID 68807667
1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
CID 87856558
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
1-(4-Ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
CID 123404972
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
1-(2-Fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
CID 137427175
[(2Z)-3-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]urea
CID 142108318
1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
CID 155357019
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
CID 167645088
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
CID 167658308
N'-[(2E)-2-hexenyl]-N,N-dimethylurea
CID 15112126

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea?
The IUPAC name of 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea (CID 91119658) is 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea.
What is the SMILES notation for 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea?
The canonical SMILES for 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea is CC=CC=CC(=C(C)C)C(C)NC(=O)NC.
What is the InChIKey of 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea?
The InChIKey is XSJGSOOCGRQYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-6-7-8-9-12(10(2)3)11(4)15-13(16)14-5/h6-9,11H,1-5H3,(H2,14,15,16).
What are the key properties of 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea?
1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea has a molecular weight of 222.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea is sourced from PubChem (CID 91119658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).