dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C23H38O4 — CID 141232397

IUPACdibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1(C(C)C)C2C=CC(C2)C1(C(=O)OCCCC)C(C)C
InChIInChI=1S/C23H38O4/c1-7-9-13-26-20(24)22(16(3)4)18-11-12-19(15-18)23(22,17(5)6)21(25)27-14-10-8-2/h11-12,16-19H,7-10,13-15H2,1-6H3
InChIKeyWZLCITTXKMUFBE-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.16
Rot. Bonds10

About dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232397) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232397
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namedibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1(C(C)C)C2C=CC(C2)C1(C(=O)OCCCC)C(C)C
InChIInChI=1S/C23H38O4/c1-7-9-13-26-20(24)22(16(3)4)18-11-12-19(15-18)23(22,17(5)6)21(25)27-14-10-8-2/h11-12,16-19H,7-10,13-15H2,1-6H3
InChIKeyWZLCITTXKMUFBE-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate 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

butyl 3-methylazetidine-3-carboxylate
CID 174909685
2-(2-butoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22172317
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2054835
tridecyl adamantane-1-carboxylate
CID 585445
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11300360
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232437

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232397) is dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1(C(C)C)C2C=CC(C2)C1(C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WZLCITTXKMUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-7-9-13-26-20(24)22(16(3)4)18-11-12-19(15-18)23(22,17(5)6)21(25)27-14-10-8-2/h11-12,16-19H,7-10,13-15H2,1-6H3.
What are the key properties of dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 378.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).