1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea

C11H20N2O2 — CID 89467851

IUPAC1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea
SMILESC=C(/C=C(\OC)C(C)(C)C)NC(=O)NC
InChIInChI=1S/C11H20N2O2/c1-8(13-10(14)12-5)7-9(15-6)11(2,3)4/h7H,1H2,2-6H3,(H2,12,13,14)/b9-7-
InChIKeyCHBODFAGTCLDFC-CLFYSBASSA-N
MW212.29 g/mol
LogP2.01
Rot. Bonds3

About 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea

1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea (PubChem CID 89467851) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea
PubChem CID89467851
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea
SMILESC=C(/C=C(\OC)C(C)(C)C)NC(=O)NC
InChIInChI=1S/C11H20N2O2/c1-8(13-10(14)12-5)7-9(15-6)11(2,3)4/h7H,1H2,2-6H3,(H2,12,13,14)/b9-7-
InChIKeyCHBODFAGTCLDFC-CLFYSBASSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea?
The IUPAC name of 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea (CID 89467851) is 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea?
The canonical SMILES for 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea is C=C(/C=C(\OC)C(C)(C)C)NC(=O)NC.
What is the InChIKey of 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea?
The InChIKey is CHBODFAGTCLDFC-CLFYSBASSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-8(13-10(14)12-5)7-9(15-6)11(2,3)4/h7H,1H2,2-6H3,(H2,12,13,14)/b9-7-.
What are the key properties of 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea?
1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea has a molecular weight of 212.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea is sourced from PubChem (CID 89467851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).