2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene

C14H27NO7 — CID 174712739

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
SMILESC=C(C)C.O=C(O)/C=C\C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H4O4.C4H8/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8;1-4(2)3/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyDHDVSTDHUUMLDT-FJOGWHKWSA-N
MW321.37 g/mol
LogP-0.44
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene

2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene (PubChem CID 174712739) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
PubChem CID174712739
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
SMILESC=C(C)C.O=C(O)/C=C\C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H4O4.C4H8/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8;1-4(2)3/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;
InChIKeyDHDVSTDHUUMLDT-FJOGWHKWSA-N
XLogP-0.44
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897
acetic acid;2-[2-aminoethyl(2-hydroxyethyl)amino]ethanol
CID 88745312
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
2-[ethyl(2-hydroxyethyl)amino]ethanol;2-methylprop-2-enoic acid
CID 87094318
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 77005970
3-[bis(2-hydroxyethyl)amino]propyl 2-methylprop-2-enoate
CID 20603675

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene (CID 174712739) is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene is C=C(C)C.O=C(O)/C=C\C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene?
The InChIKey is DHDVSTDHUUMLDT-FJOGWHKWSA-N. The full InChI is InChI=1S/C6H15NO3.C4H4O4.C4H8/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8;1-4(2)3/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8);1H2,2-3H3/b;2-1-;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene?
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene has a molecular weight of 321.37 g/mol, XLogP of -0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene is sourced from PubChem (CID 174712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).