dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate

C16H22O4 — CID 135055841

IUPACdimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C=C2CCCCC21
InChIInChI=1S/C16H22O4/c1-4-11-9-16(14(17)19-2,15(18)20-3)10-12-7-5-6-8-13(11)12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyVMUDKWXMSSNVIA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds3

About dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate

dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate (PubChem CID 135055841) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate
PubChem CID135055841
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C=C2CCCCC21
InChIInChI=1S/C16H22O4/c1-4-11-9-16(14(17)19-2,15(18)20-3)10-12-7-5-6-8-13(11)12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyVMUDKWXMSSNVIA-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate (CID 135055841) is dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C=C2CCCCC21.
What is the InChIKey of dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate?
The InChIKey is VMUDKWXMSSNVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11-9-16(14(17)19-2,15(18)20-3)10-12-7-5-6-8-13(11)12/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate?
dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 135055841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).