(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene

C12H23NO6 — CID 174814897

IUPAC(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
SMILESC=C(C)C.O=C(O)/C=C\C(=O)O.OCCNCCO
InChIInChI=1S/C4H11NO2.C4H4O4.C4H8/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8;1-4(2)3/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyQZPGGEWKOSZFMC-FJOGWHKWSA-N
MW277.32 g/mol
LogP-0.15
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene

(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene (PubChem CID 174814897) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
PubChem CID174814897
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
SMILESC=C(C)C.O=C(O)/C=C\C(=O)O.OCCNCCO
InChIInChI=1S/C4H11NO2.C4H4O4.C4H8/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8;1-4(2)3/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyQZPGGEWKOSZFMC-FJOGWHKWSA-N
XLogP-0.15
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 173323087
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
CID 174712739
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
CID 173081890
CID 173081890
acetic acid;bis(2-(butylamino)ethanol)
CID 172848833
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
2-(2-hydroxyethylamino)ethanol;propanoic acid
CID 161172891
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
N-[2-(2-hydroxyethylamino)ethyl]-2-methylprop-2-enamide
CID 87508731
2-(2-hydroxyethylamino)ethanol;3-phenylprop-2-enoic acid
CID 74935363

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene?
The IUPAC name of (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene (CID 174814897) is (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene is C=C(C)C.O=C(O)/C=C\C(=O)O.OCCNCCO.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene?
The InChIKey is QZPGGEWKOSZFMC-FJOGWHKWSA-N. The full InChI is InChI=1S/C4H11NO2.C4H4O4.C4H8/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8;1-4(2)3/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene?
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene has a molecular weight of 277.32 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene is sourced from PubChem (CID 174814897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).