ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate

C21H34O5 — CID 134922551

IUPACditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O5/c1-20(2,3)25-18(23)16-13-11-9-7-8-10-12-15(22)14-17(16)19(24)26-21(4,5)6/h11,13,16-17H,7-10,12,14H2,1-6H3/b13-11+/t16-,17-/m0/s1
InChIKeyHWMGKVAPEYLMIN-NSNJOPQOSA-N
MW366.50 g/mol
LogP4.38
Rot. Bonds2

About ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate

ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate (PubChem CID 134922551) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
PubChem CID134922551
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O5/c1-20(2,3)25-18(23)16-13-11-9-7-8-10-12-15(22)14-17(16)19(24)26-21(4,5)6/h11,13,16-17H,7-10,12,14H2,1-6H3/b13-11+/t16-,17-/m0/s1
InChIKeyHWMGKVAPEYLMIN-NSNJOPQOSA-N
XLogP4.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
CID 134922381
ditert-butyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
CID 11256685
ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
CID 134922362
dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
CID 134922476
dimethyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
CID 134922550
(9z,12r)-12-Hexyloctadec-9-en-12-olide
CID 154700816
Bis(8-methylnonyl) cyclohex-3-ene-1,2-dicarboxylate
CID 22463267
(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enoic acid
CID 25152415
2-Cyclododec-2-en-1-yl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 53694163
Ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate
CID 54539387
[2-[2-oxo-5-[(Z)-pent-2-enyl]cyclopentyl]acetyl] 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 57814494
(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 58582995

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate (CID 134922551) is ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1/C=C/CCCCCC(=O)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
The InChIKey is HWMGKVAPEYLMIN-NSNJOPQOSA-N. The full InChI is InChI=1S/C21H34O5/c1-20(2,3)25-18(23)16-13-11-9-7-8-10-12-15(22)14-17(16)19(24)26-21(4,5)6/h11,13,16-17H,7-10,12,14H2,1-6H3/b13-11+/t16-,17-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate?
ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.38, 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)-10-oxocycloundec-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134922551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).