trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate

C16H22O7 — CID 102317458

IUPACtrimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate
SMILESCOC(=O)C1C/C=C\CC(C(=O)OC)(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C16H22O7/c1-21-13(18)11-6-4-5-8-16(14(19)22-2,15(20)23-3)9-7-12(17)10-11/h4-5,11H,6-10H2,1-3H3/b5-4-
InChIKeyRBOOFLPKPPYTAA-PLNGDYQASA-N
MW326.35 g/mol
LogP1.20
Rot. Bonds3

About trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate

trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate (PubChem CID 102317458) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate
PubChem CID102317458
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Nametrimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate
SMILESCOC(=O)C1C/C=C\CC(C(=O)OC)(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C16H22O7/c1-21-13(18)11-6-4-5-8-16(14(19)22-2,15(20)23-3)9-7-12(17)10-11/h4-5,11H,6-10H2,1-3H3/b5-4-
InChIKeyRBOOFLPKPPYTAA-PLNGDYQASA-N
XLogP1.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
Epoxy oleic acid methyl ester
CID 132427492
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408
trimethyl(10E,12E)-cis-bicyclo[12.3.0] heptadeca10,12-diene-4,17-dione-1,8,8-tricarboxylate
CID 15193894
Methyl 2,2-dimethyl-5-[(9z)-octadec-9-enoyl]-4,6-dioxocyclohexane-1-carboxylate
CID 25159233
(1S*,5R*)-Methyl 3-acetyl-5-((E)-3,7-dimethylocta-2,6-dien-1-yl)-4-methyl-1-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364436
(1S*,5R*)-Methyl 3-acetyl-4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364440
(1S*,5R*)-Methyl 3-acetyl-1,4-dimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364458
Dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate
CID 101121421
Dimethyl 2-(3-oxocyclopentyl)-2-prop-2-enylpropanedioate
CID 101798003
methyl (1S,5S)-3-acetyl-4-methyl-5-(3-methylbut-2-enyl)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 101914458

Frequently Asked Questions

What is the IUPAC name of trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate (CID 102317458) is trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate is COC(=O)C1C/C=C\CC(C(=O)OC)(C(=O)OC)CCC(=O)C1.
What is the InChIKey of trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate?
The InChIKey is RBOOFLPKPPYTAA-PLNGDYQASA-N. The full InChI is InChI=1S/C16H22O7/c1-21-13(18)11-6-4-5-8-16(14(19)22-2,15(20)23-3)9-7-12(17)10-11/h4-5,11H,6-10H2,1-3H3/b5-4-.
What are the key properties of trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate?
trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3Z)-8-oxocyclodec-3-ene-1,1,6-tricarboxylate is sourced from PubChem (CID 102317458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).