(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol

C12H25NO4 — CID 173031505

IUPAC(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
SMILESC/C=C/C(=O)O.CCCCN(CCO)CCO
InChIInChI=1S/C8H19NO2.C4H6O2/c1-2-3-4-9(5-7-10)6-8-11;1-2-3-4(5)6/h10-11H,2-8H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyQYDKLDHVLUUYMD-ZPYUXNTASA-N
MW247.33 g/mol
LogP0.72
Rot. Bonds8

About (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol

(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol (PubChem CID 173031505) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
PubChem CID173031505
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
SMILESC/C=C/C(=O)O.CCCCN(CCO)CCO
InChIInChI=1S/C8H19NO2.C4H6O2/c1-2-3-4-9(5-7-10)6-8-11;1-2-3-4(5)6/h10-11H,2-8H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyQYDKLDHVLUUYMD-ZPYUXNTASA-N
XLogP0.72
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
2-[butyl(2-hydroxyethyl)amino]ethanol
CID 23103220
2-[butyl(2-hydroxyethyl)amino]ethanol;2-oxopropanoic acid
CID 173031673
2-[butyl(2-hydroxyethyl)amino]ethanol;titanium
CID 174575595
but-2-enoic acid;tetracosane
CID 159276528
bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
but-2-enoic acid;octane-1,8-diol
CID 175483633
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
CID 174712739
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol?
The IUPAC name of (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol (CID 173031505) is (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol is C/C=C/C(=O)O.CCCCN(CCO)CCO.
What is the InChIKey of (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol?
The InChIKey is QYDKLDHVLUUYMD-ZPYUXNTASA-N. The full InChI is InChI=1S/C8H19NO2.C4H6O2/c1-2-3-4-9(5-7-10)6-8-11;1-2-3-4(5)6/h10-11H,2-8H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol?
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol has a molecular weight of 247.33 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 173031505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).