ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane

C13H27NO3 — CID 143023686

IUPACethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
SMILESC=O.CCC.CCOC(=O)/C(C)=C/CN(C)C
InChIInChI=1S/C9H17NO2.C3H8.CH2O/c1-5-12-9(11)8(2)6-7-10(3)4;1-3-2;1-2/h6H,5,7H2,1-4H3;3H2,1-2H3;1H2/b8-6+;;
InChIKeyQJCFDMPKOYLPQI-OVGXCEQFSA-N
MW245.36 g/mol
LogP2.29
Rot. Bonds4

About ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane

ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane (PubChem CID 143023686) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane.

Molecular Properties

Compound Nameethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
PubChem CID143023686
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
SMILESC=O.CCC.CCOC(=O)/C(C)=C/CN(C)C
InChIInChI=1S/C9H17NO2.C3H8.CH2O/c1-5-12-9(11)8(2)6-7-10(3)4;1-3-2;1-2/h6H,5,7H2,1-4H3;3H2,1-2H3;1H2/b8-6+;;
InChIKeyQJCFDMPKOYLPQI-OVGXCEQFSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6436311
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ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl (2E,6E)-2-methylnona-2,6,8-trienoate
CID 121011466
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one
CID 123470734
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane?
The IUPAC name of ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane (CID 143023686) is ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane.
What is the SMILES notation for ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane?
The canonical SMILES for ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane is C=O.CCC.CCOC(=O)/C(C)=C/CN(C)C.
What is the InChIKey of ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane?
The InChIKey is QJCFDMPKOYLPQI-OVGXCEQFSA-N. The full InChI is InChI=1S/C9H17NO2.C3H8.CH2O/c1-5-12-9(11)8(2)6-7-10(3)4;1-3-2;1-2/h6H,5,7H2,1-4H3;3H2,1-2H3;1H2/b8-6+;;.
What are the key properties of ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane?
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane has a molecular weight of 245.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane is sourced from PubChem (CID 143023686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).