(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate

C20H37NO6 — CID 44544820

IUPAC(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H33NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17(2)3;5-3(6)1-2-4(7)8/h4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCIYTUGHVKHRTDP-BTJKTKAUSA-N
MW387.52 g/mol
LogP3.72
Rot. Bonds15

About (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate

(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate (PubChem CID 44544820) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate
PubChem CID44544820
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Name(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H33NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17(2)3;5-3(6)1-2-4(7)8/h4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCIYTUGHVKHRTDP-BTJKTKAUSA-N
XLogP3.72
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

butyl 2-(dimethylamino)acetate;methane
CID 157088664
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
but-2-enedioic acid;undecane
CID 157202832
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate?
The IUPAC name of (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate (CID 44544820) is (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate.
What is the SMILES notation for (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate?
The canonical SMILES for (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate is CCCCCCCCCCCCOC(=O)CN(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate?
The InChIKey is CIYTUGHVKHRTDP-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H33NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17(2)3;5-3(6)1-2-4(7)8/h4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate?
(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate has a molecular weight of 387.52 g/mol, XLogP of 3.72, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate is sourced from PubChem (CID 44544820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).