dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

C17H24O4 — CID 11818651

IUPACdimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CC(C(C)C)=CC2C1
InChIInChI=1S/C17H24O4/c1-10(2)12-6-11(3)14-9-17(15(18)20-4,16(19)21-5)8-13(14)7-12/h7,10,13H,6,8-9H2,1-5H3
InChIKeyMHLBXWCRPAAADU-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds3

About dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (PubChem CID 11818651) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
PubChem CID11818651
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)CC(C(C)C)=CC2C1
InChIInChI=1S/C17H24O4/c1-10(2)12-6-11(3)14-9-17(15(18)20-4,16(19)21-5)8-13(14)7-12/h7,10,13H,6,8-9H2,1-5H3
InChIKeyMHLBXWCRPAAADU-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (CID 11818651) is dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)CC(C(C)C)=CC2C1.
What is the InChIKey of dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is MHLBXWCRPAAADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)12-6-11(3)14-9-17(15(18)20-4,16(19)21-5)8-13(14)7-12/h7,10,13H,6,8-9H2,1-5H3.
What are the key properties of dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 11818651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).