2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate

C24H35NO8 — CID 46905390

IUPAC2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H29NO2.C4H6O6/c1-3-5-6-10-15-23-20(22)19-16-21(4-2)14-13-18(19)17-11-8-7-9-12-17;5-1(3(7)8)2(6)4(9)10/h7-9,11-13,19H,3-6,10,14-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTXZJWJKTYUNDIE-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.02
Rot. Bonds11

About 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate

2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate (PubChem CID 46905390) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
PubChem CID46905390
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H29NO2.C4H6O6/c1-3-5-6-10-15-23-20(22)19-16-21(4-2)14-13-18(19)17-11-8-7-9-12-17;5-1(3(7)8)2(6)4(9)10/h7-9,11-13,19H,3-6,10,14-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTXZJWJKTYUNDIE-UHFFFAOYSA-N
XLogP2.02
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate
CID 88610022
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate
CID 88610021
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate (CID 46905390) is 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate is CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The InChIKey is TXZJWJKTYUNDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2.C4H6O6/c1-3-5-6-10-15-23-20(22)19-16-21(4-2)14-13-18(19)17-11-8-7-9-12-17;5-1(3(7)8)2(6)4(9)10/h7-9,11-13,19H,3-6,10,14-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate is sourced from PubChem (CID 46905390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).