3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride

C12H18ClNO3 — CID 44655635

IUPAC3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride
SMILESC[NH+](C)CCCOC(=O)/C=C/c1ccco1.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-13(2)8-4-10-16-12(14)7-6-11-5-3-9-15-11;/h3,5-7,9H,4,8,10H2,1-2H3;1H/b7-6+;
InChIKeyNHPBMOYNXVBQLY-UHDJGPCESA-N
MW259.73 g/mol
LogP-2.63
Rot. Bonds6

About 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride

3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride (PubChem CID 44655635) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride
PubChem CID44655635
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride
SMILESC[NH+](C)CCCOC(=O)/C=C/c1ccco1.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-13(2)8-4-10-16-12(14)7-6-11-5-3-9-15-11;/h3,5-7,9H,4,8,10H2,1-2H3;1H/b7-6+;
InChIKeyNHPBMOYNXVBQLY-UHDJGPCESA-N
XLogP-2.63
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate;3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl (E)-3-(furan-2-yl)prop-2-enoate
CID 70001163
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
2-[2-(propylamino)ethoxy]ethyl (E)-3-(furan-2-yl)prop-2-enoate
CID 82532597
2-morpholin-4-ylethyl 3-(furan-2-yl)prop-2-enoate
CID 797064
(2S)-2-amino-3-[3-(furan-2-yl)prop-2-enoyloxy]propanoic acid
CID 165357082
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
triethylplumbyl 3-(furan-2-yl)prop-2-enoate
CID 53421031
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride?
The IUPAC name of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride (CID 44655635) is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride.
What is the SMILES notation for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride?
The canonical SMILES for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride is C[NH+](C)CCCOC(=O)/C=C/c1ccco1.[Cl-].
What is the InChIKey of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride?
The InChIKey is NHPBMOYNXVBQLY-UHDJGPCESA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-13(2)8-4-10-16-12(14)7-6-11-5-3-9-15-11;/h3,5-7,9H,4,8,10H2,1-2H3;1H/b7-6+;.
What are the key properties of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride?
3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride has a molecular weight of 259.73 g/mol, XLogP of -2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]oxypropyl-dimethylazanium chloride is sourced from PubChem (CID 44655635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).