2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid

C16H27NO5 — CID 154077832

IUPAC2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid
SMILESCC(C)C(C)CC(C(=O)O)=C(CCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H27NO5/c1-11(2)12(3)10-14(16(20)21)13(15(18)19)4-5-17-6-8-22-9-7-17/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHRRCAQUKGVVJGY-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.86
Rot. Bonds8

About 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid

2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid (PubChem CID 154077832) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid
PubChem CID154077832
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid
SMILESCC(C)C(C)CC(C(=O)O)=C(CCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H27NO5/c1-11(2)12(3)10-14(16(20)21)13(15(18)19)4-5-17-6-8-22-9-7-17/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHRRCAQUKGVVJGY-UHFFFAOYSA-N
XLogP1.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid 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

2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077862
2-(2-methylbutyl)-3-(4-morpholin-4-ylbutyl)but-2-enedioic acid
CID 154077740
2-(6-morpholin-4-ylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077710
N-benzyl-3-morpholin-4-yl-N-propan-2-ylpropanamide
CID 110688462
N,N-diethyl-3-morpholin-4-ylpropanamide
CID 102409015
3-methyl-2-(2-morpholin-4-ylethylsulfinyl)butanoic acid
CID 105355961
3-morpholin-4-ylpropanoyl chloride
CID 18967893
3-[3-morpholin-4-ylpropyl(propan-2-yl)amino]propanoic acid
CID 82328609
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
2-methyl-5-morpholin-4-ylpentanoic acid
CID 20751269
2-methyl-4-morpholin-4-ylbutanoate;hydrochloride
CID 23621496
3-[methyl(2-morpholin-4-ylethyl)amino]propanoic acid
CID 60987134

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid?
The IUPAC name of 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid (CID 154077832) is 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid?
The canonical SMILES for 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid is CC(C)C(C)CC(C(=O)O)=C(CCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid?
The InChIKey is HRRCAQUKGVVJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-11(2)12(3)10-14(16(20)21)13(15(18)19)4-5-17-6-8-22-9-7-17/h11-12H,4-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid?
2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid has a molecular weight of 313.39 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)but-2-enedioic acid is sourced from PubChem (CID 154077832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).