dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C19H30O4 — CID 123449221

IUPACdibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)C2CCC1C2(C)C
InChIInChI=1S/C19H30O4/c1-5-7-11-22-17(20)15-13-9-10-14(19(13,3)4)16(15)18(21)23-12-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyKDOLGIGDJOYPTB-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds8

About dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 123449221) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID123449221
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namedibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)C2CCC1C2(C)C
InChIInChI=1S/C19H30O4/c1-5-7-11-22-17(20)15-13-9-10-14(19(13,3)4)16(15)18(21)23-12-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyKDOLGIGDJOYPTB-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Clavirolide C
CID 23426978
Boesenmaxane C
CID 164610931
Lindenanolide E
CID 497198
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
Conosiligin C
CID 156580844
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
Tremulenolide A
CID 10376750
methyl (1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate
CID 101701117
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
methyl (1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate
CID 73352108

Frequently Asked Questions

What is the IUPAC name of dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 123449221) is dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)C2CCC1C2(C)C.
What is the InChIKey of dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is KDOLGIGDJOYPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-7-11-22-17(20)15-13-9-10-14(19(13,3)4)16(15)18(21)23-12-8-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 322.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 123449221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).