(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride

C11H18ClNO2 — CID 88713859

IUPAC(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)=C(C)C(=O)OCC.[Cl-]
InChIInChI=1S/C11H18NO2.ClH/c1-5-8-12(9-6-2)10(4)11(13)14-7-3;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyYYSHPZYEHWCQEX-UHFFFAOYSA-M
MW231.72 g/mol
LogP-1.60
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride

(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride (PubChem CID 88713859) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride
PubChem CID88713859
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)=C(C)C(=O)OCC.[Cl-]
InChIInChI=1S/C11H18NO2.ClH/c1-5-8-12(9-6-2)10(4)11(13)14-7-3;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1
InChIKeyYYSHPZYEHWCQEX-UHFFFAOYSA-M
XLogP-1.60
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
ethyl 2-hydroxyiminopropanoate
CID 6399798
1-[4-(ethoxycarbonylamino)anilino]ethylidene-bis(prop-2-enyl)azanium
CID 21440482
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride?
The IUPAC name of (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride (CID 88713859) is (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)=C(C)C(=O)OCC.[Cl-].
What is the InChIKey of (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride?
The InChIKey is YYSHPZYEHWCQEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO2.ClH/c1-5-8-12(9-6-2)10(4)11(13)14-7-3;/h5-6H,1-2,7-9H2,3-4H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride?
(1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride has a molecular weight of 231.72 g/mol, XLogP of -1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-ylidene)-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 88713859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).