diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate

C20H28O6 — CID 135017384

IUPACdiethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)CC2C=C(OC)C=C(OC)C12
InChIInChI=1S/C20H28O6/c1-6-13-11-20(18(21)25-7-2,19(22)26-8-3)12-14-9-15(23-4)10-16(24-5)17(13)14/h6,9-10,13-14,17H,1,7-8,11-12H2,2-5H3
InChIKeyNLGFWTGZMNUQSM-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.00
Rot. Bonds7

About diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 135017384) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID135017384
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Namediethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)CC2C=C(OC)C=C(OC)C12
InChIInChI=1S/C20H28O6/c1-6-13-11-20(18(21)25-7-2,19(22)26-8-3)12-14-9-15(23-4)10-16(24-5)17(13)14/h6,9-10,13-14,17H,1,7-8,11-12H2,2-5H3
InChIKeyNLGFWTGZMNUQSM-UHFFFAOYSA-N
XLogP3.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate (CID 135017384) is diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)CC2C=C(OC)C=C(OC)C12.
What is the InChIKey of diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is NLGFWTGZMNUQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-13-11-20(18(21)25-7-2,19(22)26-8-3)12-14-9-15(23-4)10-16(24-5)17(13)14/h6,9-10,13-14,17H,1,7-8,11-12H2,2-5H3.
What are the key properties of diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 135017384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).