pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate

C22H22O10 — CID 10252976

IUPACpentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1Cc1ccccc1
InChIInChI=1S/C22H22O10/c1-28-17(23)14-13(11-12-9-7-6-8-10-12)15(18(24)29-2)22(20(26)31-4,21(27)32-5)16(14)19(25)30-3/h6-10H,11H2,1-5H3
InChIKeyDNXPJTKEVQYXLB-UHFFFAOYSA-N
MW446.41 g/mol
LogP0.69
Rot. Bonds7

About pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate

pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate (PubChem CID 10252976) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate
PubChem CID10252976
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Namepentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1Cc1ccccc1
InChIInChI=1S/C22H22O10/c1-28-17(23)14-13(11-12-9-7-6-8-10-12)15(18(24)29-2)22(20(26)31-4,21(27)32-5)16(14)19(25)30-3/h6-10H,11H2,1-5H3
InChIKeyDNXPJTKEVQYXLB-UHFFFAOYSA-N
XLogP0.69
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate?
The IUPAC name of pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate (CID 10252976) is pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate.
What is the SMILES notation for pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate?
The canonical SMILES for pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1Cc1ccccc1.
What is the InChIKey of pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate?
The InChIKey is DNXPJTKEVQYXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O10/c1-28-17(23)14-13(11-12-9-7-6-8-10-12)15(18(24)29-2)22(20(26)31-4,21(27)32-5)16(14)19(25)30-3/h6-10H,11H2,1-5H3.
What are the key properties of pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate?
pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate has a molecular weight of 446.41 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate is sourced from PubChem (CID 10252976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).