(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile

C14H24N2O6 — CID 110181617

IUPAC(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
SMILESCC(C)(C)NCC(O)COCCC#N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H20N2O2.C4H4O4/c1-10(2,3)12-7-9(13)8-14-6-4-5-11;5-3(6)1-2-4(7)8/h9,12-13H,4,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXAGBEBBZPJDYCY-WLHGVMLRSA-N
MW316.35 g/mol
LogP0.38
Rot. Bonds8

About (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile

(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile (PubChem CID 110181617) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
PubChem CID110181617
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
SMILESCC(C)(C)NCC(O)COCCC#N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H20N2O2.C4H4O4/c1-10(2,3)12-7-9(13)8-14-6-4-5-11;5-3(6)1-2-4(7)8/h9,12-13H,4,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXAGBEBBZPJDYCY-WLHGVMLRSA-N
XLogP0.38
TPSA139.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid
CID 110181615
1-(tert-butylamino)-3-(3-methylbutoxy)propan-2-ol
CID 110181624
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
CID 20840735
1-(tert-butylamino)-3-(2,2-dimethylpropoxy)propan-2-ol;oxalic acid
CID 110181826
(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile
CID 12919762
1-(tert-butylamino)-3-ethoxypropan-2-ol
CID 63933571
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile
CID 173012623
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
1-(tert-butylamino)-3-methoxypropan-2-ol;hydrochloride
CID 45265339
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile?
The IUPAC name of (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile (CID 110181617) is (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile?
The canonical SMILES for (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile is CC(C)(C)NCC(O)COCCC#N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile?
The InChIKey is XAGBEBBZPJDYCY-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H20N2O2.C4H4O4/c1-10(2,3)12-7-9(13)8-14-6-4-5-11;5-3(6)1-2-4(7)8/h9,12-13H,4,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile?
(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile has a molecular weight of 316.35 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile is sourced from PubChem (CID 110181617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).