dimethyl benzo[a]heptalene-6,7-dicarboxylate

C20H16O4 — CID 10870914

IUPACdimethyl benzo[a]heptalene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=CC=CC=CC2=c2ccccc2=C1
InChIInChI=1S/C20H16O4/c1-23-19(21)17-12-13-8-6-7-9-14(13)15-10-4-3-5-11-16(15)18(17)20(22)24-2/h3-12H,1-2H3
InChIKeyIHTHJGHNIVUXIR-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.33
Rot. Bonds2

About dimethyl benzo[a]heptalene-6,7-dicarboxylate

dimethyl benzo[a]heptalene-6,7-dicarboxylate (PubChem CID 10870914) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl benzo[a]heptalene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl benzo[a]heptalene-6,7-dicarboxylate
PubChem CID10870914
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Namedimethyl benzo[a]heptalene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=CC=CC=CC2=c2ccccc2=C1
InChIInChI=1S/C20H16O4/c1-23-19(21)17-12-13-8-6-7-9-14(13)15-10-4-3-5-11-16(15)18(17)20(22)24-2/h3-12H,1-2H3
InChIKeyIHTHJGHNIVUXIR-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl benzo[a]heptalene-6,7-dicarboxylate?
The IUPAC name of dimethyl benzo[a]heptalene-6,7-dicarboxylate (CID 10870914) is dimethyl benzo[a]heptalene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl benzo[a]heptalene-6,7-dicarboxylate?
The canonical SMILES for dimethyl benzo[a]heptalene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=CC=CC=CC2=c2ccccc2=C1.
What is the InChIKey of dimethyl benzo[a]heptalene-6,7-dicarboxylate?
The InChIKey is IHTHJGHNIVUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c1-23-19(21)17-12-13-8-6-7-9-14(13)15-10-4-3-5-11-16(15)18(17)20(22)24-2/h3-12H,1-2H3.
What are the key properties of dimethyl benzo[a]heptalene-6,7-dicarboxylate?
dimethyl benzo[a]heptalene-6,7-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzo[a]heptalene-6,7-dicarboxylate is sourced from PubChem (CID 10870914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).