diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate

C24H38O4 — CID 101355862

IUPACdiethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
SMILESCCCCC1=C(CCCC)C(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC2C1
InChIInChI=1S/C24H38O4/c1-6-10-12-18-14-19-15-24(22(25)27-8-3,23(26)28-9-4)16-21(19)17(5)20(18)13-11-7-2/h19H,6-16H2,1-5H3
InChIKeySTJZYHWBLXRNMM-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.91
Rot. Bonds10

About diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate

diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate (PubChem CID 101355862) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
PubChem CID101355862
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namediethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate
SMILESCCCCC1=C(CCCC)C(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC2C1
InChIInChI=1S/C24H38O4/c1-6-10-12-18-14-19-15-24(22(25)27-8-3,23(26)28-9-4)16-21(19)17(5)20(18)13-11-7-2/h19H,6-16H2,1-5H3
InChIKeySTJZYHWBLXRNMM-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-propan-2-ylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 101905200
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
dimethyl 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-indene-2,2-dicarboxylate
CID 11667236
diethyl (2Z)-bicyclo[6.2.1]undeca-1(11),2-diene-9,9-dicarboxylate
CID 11822449
trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327119
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327122
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327124
Diethyl 3a-methyl-2-methylidene-1,3,4,5,7,9-hexahydrocyclopenta[a]naphthalene-8,8-dicarboxylate
CID 15634045
diethyl 3a-methyl-2-methylidene-3,4,6,8-tetrahydro-1H-cyclopenta[a]indene-7,7-dicarboxylate
CID 15634046
Diethyl 13-methyl-16-methylidene-1,3,6,7,11,12,15,17-octahydrocyclopenta[a]phenanthrene-2,2-dicarboxylate
CID 15634047

Frequently Asked Questions

What is the IUPAC name of diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate (CID 101355862) is diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate is CCCCC1=C(CCCC)C(C)=C2CC(C(=O)OCC)(C(=O)OCC)CC2C1.
What is the InChIKey of diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is STJZYHWBLXRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-10-12-18-14-19-15-24(22(25)27-8-3,23(26)28-9-4)16-21(19)17(5)20(18)13-11-7-2/h19H,6-16H2,1-5H3.
What are the key properties of diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate?
diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6-dibutyl-7-methyl-1,3,3a,4-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 101355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).