(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate

C18H33NO6 — CID 20841182

IUPAC(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H29NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2)3;5-3(6)1-2-4(7)8/h4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCAZDVHIUPQWANE-BTJKTKAUSA-N
MW359.46 g/mol
LogP2.94
Rot. Bonds13

About (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate

(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate (PubChem CID 20841182) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate
PubChem CID20841182
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H29NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2)3;5-3(6)1-2-4(7)8/h4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCAZDVHIUPQWANE-BTJKTKAUSA-N
XLogP2.94
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.94
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'}

Analyze (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Heptanoic acid, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6449142
Octanoic acid, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6449143
Decanoic acid, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6449144
Hexadecanoic acid, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6449145
Cycloheptaneacetic acid, 2-(dimethylamino)ethyl ester, (E)-2-butenedioate (1:1)
CID 6449146
Cyclopentaneacetic acid, alpha-butyl-, 2-(dimethylamino)ethyl ester, (E)-2-butenedioate (1:1)
CID 6449151
Fumaric acid, decyl 2-dimethylaminoethyl ester
CID 91693816
Fumaric acid, 2-dimethylaminoethyl tetradecyl ester
CID 91693819
Cyprodenate maleate
CID 76972557
Fumaric acid, 2-dimethylaminoethyl undecyl ester
CID 91693817
Fumaric acid, 2-dimethylaminoethyl dodecyl ester
CID 91693818
Fumaric acid, 2-dimethylaminoethyl pentadecyl ester
CID 91693820

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate?
The IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate (CID 20841182) is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate is CCCCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate?
The InChIKey is CAZDVHIUPQWANE-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H29NO2.C4H4O4/c1-4-5-6-7-8-9-10-11-14(16)17-13-12-15(2)3;5-3(6)1-2-4(7)8/h4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate?
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl decanoate has a molecular weight of 359.46 g/mol, XLogP of 2.94, 13 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;2-(dimethylamino)ethyl decanoate is sourced from PubChem (CID 20841182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).