diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride

C15H27ClNO4- — CID 21204581

IUPACdiethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
SMILESC=CCC(CN(CC)CC)(C(=O)OCC)C(=O)OCC.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-6-11-15(13(17)19-9-4,14(18)20-10-5)12-16(7-2)8-3;/h6H,1,7-12H2,2-5H3;1H/p-1
InChIKeyQGFYKZNGJSYRHG-UHFFFAOYSA-M
MW320.84 g/mol
LogP-0.98
Rot. Bonds10

About diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride

diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride (PubChem CID 21204581) has the molecular formula C15H27ClNO4- and a molecular weight of 320.84 g/mol. Its IUPAC name is diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride.

Molecular Properties

Compound Namediethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
PubChem CID21204581
Molecular FormulaC15H27ClNO4-
Molecular Weight320.84 g/mol
Exact Mass320.16
IUPAC Namediethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
SMILESC=CCC(CN(CC)CC)(C(=O)OCC)C(=O)OCC.[Cl-]
InChIInChI=1S/C15H27NO4.ClH/c1-6-11-15(13(17)19-9-4,14(18)20-10-5)12-16(7-2)8-3;/h6H,1,7-12H2,2-5H3;1H/p-1
InChIKeyQGFYKZNGJSYRHG-UHFFFAOYSA-M
XLogP-0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 3-(diethylamino)-2,2-difluoropropanoate
CID 165462846
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl 2-(morpholin-4-ylmethyl)-2-prop-2-enylpropanedioate
CID 21204648

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride?
The IUPAC name of diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride (CID 21204581) is diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride.
What is the SMILES notation for diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride?
The canonical SMILES for diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride is C=CCC(CN(CC)CC)(C(=O)OCC)C(=O)OCC.[Cl-].
What is the InChIKey of diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride?
The InChIKey is QGFYKZNGJSYRHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27NO4.ClH/c1-6-11-15(13(17)19-9-4,14(18)20-10-5)12-16(7-2)8-3;/h6H,1,7-12H2,2-5H3;1H/p-1.
What are the key properties of diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride?
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride has a molecular weight of 320.84 g/mol, XLogP of -0.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride is sourced from PubChem (CID 21204581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).