dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate

C20H26O4 — CID 71438734

IUPACdimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C(C)(C)C)C=C(C(C)(C)C)C2=C1
InChIInChI=1S/C20H26O4/c1-19(2,3)13-10-14(20(4,5)6)15-11(13)9-12(17(21)23-7)16(15)18(22)24-8/h9-10H,1-8H3
InChIKeySYJHTMHQMLCMIH-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.90
Rot. Bonds2

About dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate

dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate (PubChem CID 71438734) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate
PubChem CID71438734
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namedimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C(C)(C)C)C=C(C(C)(C)C)C2=C1
InChIInChI=1S/C20H26O4/c1-19(2,3)13-10-14(20(4,5)6)15-11(13)9-12(17(21)23-7)16(15)18(22)24-8/h9-10H,1-8H3
InChIKeySYJHTMHQMLCMIH-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate (CID 71438734) is dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C(C)(C)C)C=C(C(C)(C)C)C2=C1.
What is the InChIKey of dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate?
The InChIKey is SYJHTMHQMLCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2,3)13-10-14(20(4,5)6)15-11(13)9-12(17(21)23-7)16(15)18(22)24-8/h9-10H,1-8H3.
What are the key properties of dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate?
dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-ditert-butylpentalene-1,2-dicarboxylate is sourced from PubChem (CID 71438734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).