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

C16H29NO6 — CID 6449143

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H25NO2.C4H4O4/c1-4-5-6-7-8-9-12(14)15-11-10-13(2)3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGTQOMVKECSCGPS-WLHGVMLRSA-N
MW331.41 g/mol
LogP2.16
Rot. Bonds11

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

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate (PubChem CID 6449143) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate
PubChem CID6449143
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H25NO2.C4H4O4/c1-4-5-6-7-8-9-12(14)15-11-10-13(2)3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGTQOMVKECSCGPS-WLHGVMLRSA-N
XLogP2.16
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.16
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 octanoate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate (CID 6449143) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate is CCCCCCCC(=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 octanoate?
The InChIKey is GTQOMVKECSCGPS-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H25NO2.C4H4O4/c1-4-5-6-7-8-9-12(14)15-11-10-13(2)3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;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 octanoate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl octanoate has a molecular weight of 331.41 g/mol, XLogP of 2.16, 11 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 octanoate is sourced from PubChem (CID 6449143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).