pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate

C25H36O11 — CID 10601839

IUPACpentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate
SMILESCOC(=O)C1C/C=C/CC(C(=O)OC)(C(=O)OC)CCCCC(C(=O)OC)(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C25H36O11/c1-32-19(27)17-10-6-7-12-24(20(28)33-2,21(29)34-3)13-8-9-14-25(22(30)35-4,23(31)36-5)15-11-18(26)16-17/h6-7,17H,8-16H2,1-5H3/b7-6+
InChIKeyLRDQMXQYHQWYCE-VOTSOKGWSA-N
MW512.55 g/mol
LogP2.09
Rot. Bonds5

About pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate

pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate (PubChem CID 10601839) has the molecular formula C25H36O11 and a molecular weight of 512.55 g/mol. Its IUPAC name is pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate
PubChem CID10601839
Molecular FormulaC25H36O11
Molecular Weight512.55 g/mol
Exact Mass512.23
IUPAC Namepentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate
SMILESCOC(=O)C1C/C=C/CC(C(=O)OC)(C(=O)OC)CCCCC(C(=O)OC)(C(=O)OC)CCC(=O)C1
InChIInChI=1S/C25H36O11/c1-32-19(27)17-10-6-7-12-24(20(28)33-2,21(29)34-3)13-8-9-14-25(22(30)35-4,23(31)36-5)15-11-18(26)16-17/h6-7,17H,8-16H2,1-5H3/b7-6+
InChIKeyLRDQMXQYHQWYCE-VOTSOKGWSA-N
XLogP2.09
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate?
The IUPAC name of pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate (CID 10601839) is pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate.
What is the SMILES notation for pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate?
The canonical SMILES for pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate is COC(=O)C1C/C=C/CC(C(=O)OC)(C(=O)OC)CCCCC(C(=O)OC)(C(=O)OC)CCC(=O)C1.
What is the InChIKey of pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate?
The InChIKey is LRDQMXQYHQWYCE-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H36O11/c1-32-19(27)17-10-6-7-12-24(20(28)33-2,21(29)34-3)13-8-9-14-25(22(30)35-4,23(31)36-5)15-11-18(26)16-17/h6-7,17H,8-16H2,1-5H3/b7-6+.
What are the key properties of pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate?
pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate has a molecular weight of 512.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate is sourced from PubChem (CID 10601839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).