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

C19H33NO6 — CID 6449151

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate
SMILESCCCCC(C(=O)OCCN(C)C)C1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H29NO2.C4H4O4/c1-4-5-10-14(13-8-6-7-9-13)15(17)18-12-11-16(2)3;5-3(6)1-2-4(7)8/h13-14H,4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUCVPDWGSPZBNEO-WLHGVMLRSA-N
MW371.47 g/mol
LogP2.80
Rot. Bonds10

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

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate (PubChem CID 6449151) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate
PubChem CID6449151
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate
SMILESCCCCC(C(=O)OCCN(C)C)C1CCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H29NO2.C4H4O4/c1-4-5-10-14(13-8-6-7-9-13)15(17)18-12-11-16(2)3;5-3(6)1-2-4(7)8/h13-14H,4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUCVPDWGSPZBNEO-WLHGVMLRSA-N
XLogP2.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-cyclopentylhexanoate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate (CID 6449151) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate is CCCCC(C(=O)OCCN(C)C)C1CCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate?
The InChIKey is UCVPDWGSPZBNEO-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H29NO2.C4H4O4/c1-4-5-10-14(13-8-6-7-9-13)15(17)18-12-11-16(2)3;5-3(6)1-2-4(7)8/h13-14H,4-12H2,1-3H3;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 2-cyclopentylhexanoate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2-cyclopentylhexanoate has a molecular weight of 371.47 g/mol, XLogP of 2.80, 10 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 2-cyclopentylhexanoate is sourced from PubChem (CID 6449151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).