dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate

C13H18O5 — CID 42605207

IUPACdimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC=C(C(C)=O)C1
InChIInChI=1S/C13H18O5/c1-9(14)10-6-4-5-7-13(8-10,11(15)17-2)12(16)18-3/h6H,4-5,7-8H2,1-3H3
InChIKeyHWJVPOGJDFWQJI-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds3

About dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate

dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate (PubChem CID 42605207) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate
PubChem CID42605207
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC=C(C(C)=O)C1
InChIInChI=1S/C13H18O5/c1-9(14)10-6-4-5-7-13(8-10,11(15)17-2)12(16)18-3/h6H,4-5,7-8H2,1-3H3
InChIKeyHWJVPOGJDFWQJI-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-acetylcyclohept-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate (CID 42605207) is dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC=C(C(C)=O)C1.
What is the InChIKey of dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate?
The InChIKey is HWJVPOGJDFWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(14)10-6-4-5-7-13(8-10,11(15)17-2)12(16)18-3/h6H,4-5,7-8H2,1-3H3.
What are the key properties of dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate?
dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 42605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).