dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C23H38O4 — CID 141232437

IUPACdibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2CC(C(C(C)C)=C2C(C)C)C1C(=O)OCCCC
InChIInChI=1S/C23H38O4/c1-7-9-11-26-22(24)20-16-13-17(19(15(5)6)18(16)14(3)4)21(20)23(25)27-12-10-8-2/h14-17,20-21H,7-13H2,1-6H3
InChIKeyFHHPEPOCEKVTSV-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.16
Rot. Bonds10

About dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232437) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232437
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namedibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2CC(C(C(C)C)=C2C(C)C)C1C(=O)OCCCC
InChIInChI=1S/C23H38O4/c1-7-9-11-26-22(24)20-16-13-17(19(15(5)6)18(16)14(3)4)21(20)23(25)27-12-10-8-2/h14-17,20-21H,7-13H2,1-6H3
InChIKeyFHHPEPOCEKVTSV-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 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 142708682
dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142727753
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
butyl 1,3-dithiane-2-carboxylate
CID 88883458
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823

Frequently Asked Questions

What is the IUPAC name of dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232437) is dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1C2CC(C(C(C)C)=C2C(C)C)C1C(=O)OCCCC.
What is the InChIKey of dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is FHHPEPOCEKVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-7-9-11-26-22(24)20-16-13-17(19(15(5)6)18(16)14(3)4)21(20)23(25)27-12-10-8-2/h14-17,20-21H,7-13H2,1-6H3.
What are the key properties of dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibutyl 5,6-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 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).