dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate

C25H36O6 — CID 134982638

IUPACdimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CC/C1=C(\CCCC)C(=O)OC
InChIInChI=1S/C25H36O6/c1-6-8-10-18-19(20(11-9-7-2)22(26)29-3)13-12-17-14-15-25(16-21(17)18,23(27)30-4)24(28)31-5/h14H,6-13,15-16H2,1-5H3/b20-19-
InChIKeyLIQLLZHNMYUJEA-VXPUYCOJSA-N
MW432.56 g/mol
LogP4.98
Rot. Bonds9

About dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate

dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate (PubChem CID 134982638) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate
PubChem CID134982638
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namedimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CC/C1=C(\CCCC)C(=O)OC
InChIInChI=1S/C25H36O6/c1-6-8-10-18-19(20(11-9-7-2)22(26)29-3)13-12-17-14-15-25(16-21(17)18,23(27)30-4)24(28)31-5/h14H,6-13,15-16H2,1-5H3/b20-19-
InChIKeyLIQLLZHNMYUJEA-VXPUYCOJSA-N
XLogP4.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Methyl 5-[3-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)propyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134152056
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CID 22315862
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2-(4,4,7-Trimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)-malonic acid dimethyl ester
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dimethyl 3-oxo-5,7-dihydro-1H-isochromene-6,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate (CID 134982638) is dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate is CCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CC/C1=C(\CCCC)C(=O)OC.
What is the InChIKey of dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate?
The InChIKey is LIQLLZHNMYUJEA-VXPUYCOJSA-N. The full InChI is InChI=1S/C25H36O6/c1-6-8-10-18-19(20(11-9-7-2)22(26)29-3)13-12-17-14-15-25(16-21(17)18,23(27)30-4)24(28)31-5/h14H,6-13,15-16H2,1-5H3/b20-19-.
What are the key properties of dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate?
dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate has a molecular weight of 432.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate is sourced from PubChem (CID 134982638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).