(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate

C24H45NO6 — CID 6449145

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H41NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21(2)3;5-3(6)1-2-4(7)8/h4-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQPENYGQYDUNXCD-WLHGVMLRSA-N
MW443.63 g/mol
LogP5.28
Rot. Bonds19

About (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate (PubChem CID 6449145) has the molecular formula C24H45NO6 and a molecular weight of 443.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate
PubChem CID6449145
Molecular FormulaC24H45NO6
Molecular Weight443.63 g/mol
Exact Mass443.32
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H41NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21(2)3;5-3(6)1-2-4(7)8/h4-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQPENYGQYDUNXCD-WLHGVMLRSA-N
XLogP5.28
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate (CID 6449145) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate?
The InChIKey is QPENYGQYDUNXCD-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H41NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21(2)3;5-3(6)1-2-4(7)8/h4-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate has a molecular weight of 443.63 g/mol, XLogP of 5.28, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl hexadecanoate is sourced from PubChem (CID 6449145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).