ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate

C20H32O5 — CID 11256685

IUPACditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O5/c1-19(2,3)24-17(22)15-12-10-8-7-9-11-14(21)13-16(15)18(23)25-20(4,5)6/h10,12,15-16H,7-9,11,13H2,1-6H3/b12-10+/t15-,16-/m0/s1
InChIKeyMFQQWILHIJVDFL-VMNGNHSPSA-N
MW352.47 g/mol
LogP3.99
Rot. Bonds2

About ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate

ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate (PubChem CID 11256685) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
PubChem CID11256685
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nameditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O5/c1-19(2,3)24-17(22)15-12-10-8-7-9-11-14(21)13-16(15)18(23)25-20(4,5)6/h10,12,15-16H,7-9,11,13H2,1-6H3/b12-10+/t15-,16-/m0/s1
InChIKeyMFQQWILHIJVDFL-VMNGNHSPSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate (CID 11256685) is ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The InChIKey is MFQQWILHIJVDFL-VMNGNHSPSA-N. The full InChI is InChI=1S/C20H32O5/c1-19(2,3)24-17(22)15-12-10-8-7-9-11-14(21)13-16(15)18(23)25-20(4,5)6/h10,12,15-16H,7-9,11,13H2,1-6H3/b12-10+/t15-,16-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 11256685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).