(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea

C11H14N2O3 — CID 141038558

IUPAC(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea
SMILESC=C(C)C(=O)C/C(=N/C(N)=O)C(=O)C(=C)C
InChIInChI=1S/C11H14N2O3/c1-6(2)9(14)5-8(13-11(12)16)10(15)7(3)4/h1,3,5H2,2,4H3,(H2,12,16)/b13-8-
InChIKeyPMJAPWMQPSYNDL-JYRVWZFOSA-N
MW222.24 g/mol
LogP1.19
Rot. Bonds5

About (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea

(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea (PubChem CID 141038558) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea.

Molecular Properties

Compound Name(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea
PubChem CID141038558
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea
SMILESC=C(C)C(=O)C/C(=N/C(N)=O)C(=O)C(=C)C
InChIInChI=1S/C11H14N2O3/c1-6(2)9(14)5-8(13-11(12)16)10(15)7(3)4/h1,3,5H2,2,4H3,(H2,12,16)/b13-8-
InChIKeyPMJAPWMQPSYNDL-JYRVWZFOSA-N
XLogP1.19
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-Methyl-3-oxopent-4-en-2-ylidene)urea
CID 57027379
10-Imino-2-methylundec-1-ene-3,8-dione
CID 155055760

Frequently Asked Questions

What is the IUPAC name of (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea?
The IUPAC name of (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea (CID 141038558) is (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea.
What is the SMILES notation for (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea?
The canonical SMILES for (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea is C=C(C)C(=O)C/C(=N/C(N)=O)C(=O)C(=C)C.
What is the InChIKey of (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea?
The InChIKey is PMJAPWMQPSYNDL-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6(2)9(14)5-8(13-11(12)16)10(15)7(3)4/h1,3,5H2,2,4H3,(H2,12,16)/b13-8-.
What are the key properties of (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea?
(Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea has a molecular weight of 222.24 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,7-dimethyl-3,6-dioxoocta-1,7-dien-4-ylidene)urea is sourced from PubChem (CID 141038558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).