methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium

C11H18NO4+ — CID 169247703

IUPACmethoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium
SMILESCO[NH2+]/C=C(\C=C1/CCOC1C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8-9(4-5-16-8)6-10(7-12-15-3)11(13)14-2/h6-8,12H,4-5H2,1-3H3/p+1/b9-6+,10-7+
InChIKeyPCIWVMJXTXRRMN-KZZDLZNXSA-O
MW228.27 g/mol
LogP-0.10
Rot. Bonds4

About methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium

methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium (PubChem CID 169247703) has the molecular formula C11H18NO4+ and a molecular weight of 228.27 g/mol. Its IUPAC name is methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium.

Molecular Properties

Compound Namemethoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium
PubChem CID169247703
Molecular FormulaC11H18NO4+
Molecular Weight228.27 g/mol
Exact Mass228.12
IUPAC Namemethoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium
SMILESCO[NH2+]/C=C(\C=C1/CCOC1C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8-9(4-5-16-8)6-10(7-12-15-3)11(13)14-2/h6-8,12H,4-5H2,1-3H3/p+1/b9-6+,10-7+
InChIKeyPCIWVMJXTXRRMN-KZZDLZNXSA-O
XLogP-0.10
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium?
The IUPAC name of methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium (CID 169247703) is methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium.
What is the SMILES notation for methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium?
The canonical SMILES for methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium is CO[NH2+]/C=C(\C=C1/CCOC1C)C(=O)OC.
What is the InChIKey of methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium?
The InChIKey is PCIWVMJXTXRRMN-KZZDLZNXSA-O. The full InChI is InChI=1S/C11H17NO4/c1-8-9(4-5-16-8)6-10(7-12-15-3)11(13)14-2/h6-8,12H,4-5H2,1-3H3/p+1/b9-6+,10-7+.
What are the key properties of methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium?
methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium has a molecular weight of 228.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(E)-3-methoxy-2-[(E)-(2-methyloxolan-3-ylidene)methyl]-3-oxoprop-1-enyl]azanium is sourced from PubChem (CID 169247703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).