diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C18H26O5 — CID 10245573

IUPACdiethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O
InChIInChI=1S/C18H26O5/c1-4-7-8-13-14-11-18(16(20)22-5-2,17(21)23-6-3)10-12(14)9-15(13)19/h12H,4-11H2,1-3H3
InChIKeyIHVCPTNYLZHQFR-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.97
Rot. Bonds7

About diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 10245573) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID10245573
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namediethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O
InChIInChI=1S/C18H26O5/c1-4-7-8-13-14-11-18(16(20)22-5-2,17(21)23-6-3)10-12(14)9-15(13)19/h12H,4-11H2,1-3H3
InChIKeyIHVCPTNYLZHQFR-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
Tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
CID 11113849
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 11381390

Frequently Asked Questions

What is the IUPAC name of diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 10245573) is diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O.
What is the InChIKey of diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is IHVCPTNYLZHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-7-8-13-14-11-18(16(20)22-5-2,17(21)23-6-3)10-12(14)9-15(13)19/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10245573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).