bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

C18H26O4 — CID 89428497

IUPACbis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)CCCC2CCCCC21
InChIInChI=1S/C18H26O4/c1-3-12-21-16(19)18(17(20)22-13-4-2)11-7-9-14-8-5-6-10-15(14)18/h3-4,14-15H,1-2,5-13H2
InChIKeyDJUIYJFZMJVWFI-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds6

About bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate

bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (PubChem CID 89428497) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
PubChem CID89428497
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)CCCC2CCCCC21
InChIInChI=1S/C18H26O4/c1-3-12-21-16(19)18(17(20)22-13-4-2)11-7-9-14-8-5-6-10-15(14)18/h3-4,14-15H,1-2,5-13H2
InChIKeyDJUIYJFZMJVWFI-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
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 bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate (CID 89428497) is bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is C=CCOC(=O)C1(C(=O)OCC=C)CCCC2CCCCC21.
What is the InChIKey of bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
The InChIKey is DJUIYJFZMJVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-12-21-16(19)18(17(20)22-13-4-2)11-7-9-14-8-5-6-10-15(14)18/h3-4,14-15H,1-2,5-13H2.
What are the key properties of bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate?
bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 89428497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).