[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium

C11H16NO3+ — CID 143480890

IUPAC[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium
SMILESC=C/C=C(C(=O)OC)\C(C)=[NH+]\CC(C)=O
InChIInChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/p+1/b10-6+,12-9+
InChIKeyZZQSQVRZWRFLSX-KOOBJXAQSA-O
MW210.25 g/mol
LogP-0.60
Rot. Bonds5

About [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium

[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium (PubChem CID 143480890) has the molecular formula C11H16NO3+ and a molecular weight of 210.25 g/mol. Its IUPAC name is [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium.

Molecular Properties

Compound Name[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium
PubChem CID143480890
Molecular FormulaC11H16NO3+
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium
SMILESC=C/C=C(C(=O)OC)\C(C)=[NH+]\CC(C)=O
InChIInChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/p+1/b10-6+,12-9+
InChIKeyZZQSQVRZWRFLSX-KOOBJXAQSA-O
XLogP-0.60
TPSA57.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
CID 123289253
[(2E)-2-methoxycarbonyl-4-methylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480857
methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate
CID 143480891

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium?
The IUPAC name of [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium (CID 143480890) is [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium.
What is the SMILES notation for [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium?
The canonical SMILES for [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium is C=C/C=C(C(=O)OC)\C(C)=[NH+]\CC(C)=O.
What is the InChIKey of [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium?
The InChIKey is ZZQSQVRZWRFLSX-KOOBJXAQSA-O. The full InChI is InChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/p+1/b10-6+,12-9+.
What are the key properties of [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium?
[(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium has a molecular weight of 210.25 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-methoxycarbonylhexa-3,5-dien-2-ylidene]-(2-oxopropyl)azanium is sourced from PubChem (CID 143480890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).