dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate

C17H24O4 — CID 135068691

IUPACdimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate
SMILESCCC/C=C/C1=CC(C(=O)OC)(C(=O)OC)CC2CCC12
InChIInChI=1S/C17H24O4/c1-4-5-6-7-12-10-17(15(18)20-2,16(19)21-3)11-13-8-9-14(12)13/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3/b7-6+
InChIKeyFVBIRDCNIBMLSF-VOTSOKGWSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds5

About dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate

dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate (PubChem CID 135068691) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate
PubChem CID135068691
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate
SMILESCCC/C=C/C1=CC(C(=O)OC)(C(=O)OC)CC2CCC12
InChIInChI=1S/C17H24O4/c1-4-5-6-7-12-10-17(15(18)20-2,16(19)21-3)11-13-8-9-14(12)13/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3/b7-6+
InChIKeyFVBIRDCNIBMLSF-VOTSOKGWSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate (CID 135068691) is dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate is CCC/C=C/C1=CC(C(=O)OC)(C(=O)OC)CC2CCC12.
What is the InChIKey of dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate?
The InChIKey is FVBIRDCNIBMLSF-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-6-7-12-10-17(15(18)20-2,16(19)21-3)11-13-8-9-14(12)13/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3/b7-6+.
What are the key properties of dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate?
dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-pent-1-enyl]bicyclo[4.2.0]oct-4-ene-3,3-dicarboxylate is sourced from PubChem (CID 135068691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).