dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate

C21H24O4 — CID 11002316

IUPACdimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C)C=C1
InChIInChI=1S/C21H24O4/c1-12(2)15-9-7-14(4)18-17(11-15)13(3)8-10-16(20(22)24-5)19(18)21(23)25-6/h7-12H,1-6H3
InChIKeyBGHWDVUWGJOZLO-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.98
Rot. Bonds3

About dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 11002316) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID11002316
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namedimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C)C=C1
InChIInChI=1S/C21H24O4/c1-12(2)15-9-7-14(4)18-17(11-15)13(3)8-10-16(20(22)24-5)19(18)21(23)25-6/h7-12H,1-6H3
InChIKeyBGHWDVUWGJOZLO-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 11002316) is dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(C)C=C1.
What is the InChIKey of dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is BGHWDVUWGJOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-12(2)15-9-7-14(4)18-17(11-15)13(3)8-10-16(20(22)24-5)19(18)21(23)25-6/h7-12H,1-6H3.
What are the key properties of dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,10-dimethyl-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 11002316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).