dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate

C19H26O4 — CID 102018554

IUPACdimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCCCC2=C2CCCCCC21
InChIInChI=1S/C19H26O4/c1-22-18(20)16-14-10-5-3-4-8-12(14)13-9-6-7-11-15(13)17(16)19(21)23-2/h14-15H,3-11H2,1-2H3
InChIKeyZTCJPBAGDRDCIV-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.71
Rot. Bonds2

About dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate

dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate (PubChem CID 102018554) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate
PubChem CID102018554
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCCCC2=C2CCCCCC21
InChIInChI=1S/C19H26O4/c1-22-18(20)16-14-10-5-3-4-8-12(14)13-9-6-7-11-15(13)17(16)19(21)23-2/h14-15H,3-11H2,1-2H3
InChIKeyZTCJPBAGDRDCIV-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate with MolForge

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Related Compounds

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methyl 2-cycloheptyl-1H-imidazole-5-carboxylate
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methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
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dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
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CID 177391248
methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate
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dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
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methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate
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methyl 5-oxocyclodecane-1-carboxylate
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methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate
CID 139092044
methyl 6-methyl-2-(2-oxocyclohexyl)pyridine-3-carboxylate
CID 174774584
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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate?
The IUPAC name of dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate (CID 102018554) is dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate?
The canonical SMILES for dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCCCC2=C2CCCCCC21.
What is the InChIKey of dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate?
The InChIKey is ZTCJPBAGDRDCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-22-18(20)16-14-10-5-3-4-8-12(14)13-9-6-7-11-15(13)17(16)19(21)23-2/h14-15H,3-11H2,1-2H3.
What are the key properties of dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate?
dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate is sourced from PubChem (CID 102018554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).