dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate

C28H22Cl4O4 — CID 134932797

IUPACdimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C6C3CC3C6C6C5C5(C(=O)OC)C4C2C2C1C31C(Cl)=C(Cl)C(Cl)=C(Cl)C61C25
InChIInChI=1S/C28H22Cl4O4/c1-35-24(33)14-9-7-4-3-5-8-6(4)11-10(7)15-12(9)13-16(14)27(5)22(31)19(29)20(30)23(32)28(27)18(8)17(11)26(15,21(13)28)25(34)36-2/h4-6,8-9,11-18,21H,3H2,1-2H3
InChIKeySCIUBVXKBUZRDY-UHFFFAOYSA-N
MW564.29 g/mol
LogP5.13
Rot. Bonds2

About dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate

dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate (PubChem CID 134932797) has the molecular formula C28H22Cl4O4 and a molecular weight of 564.29 g/mol. Its IUPAC name is dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate
PubChem CID134932797
Molecular FormulaC28H22Cl4O4
Molecular Weight564.29 g/mol
Exact Mass562.03
IUPAC Namedimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C6C3CC3C6C6C5C5(C(=O)OC)C4C2C2C1C31C(Cl)=C(Cl)C(Cl)=C(Cl)C61C25
InChIInChI=1S/C28H22Cl4O4/c1-35-24(33)14-9-7-4-3-5-8-6(4)11-10(7)15-12(9)13-16(14)27(5)22(31)19(29)20(30)23(32)28(27)18(8)17(11)26(15,21(13)28)25(34)36-2/h4-6,8-9,11-18,21H,3H2,1-2H3
InChIKeySCIUBVXKBUZRDY-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate with MolForge

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Related Compounds

Dimethyl decacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosa-4(17),12-diene-9,15-dicarboxylate
CID 134879540

Frequently Asked Questions

What is the IUPAC name of dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate?
The IUPAC name of dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate (CID 134932797) is dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate.
What is the SMILES notation for dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate?
The canonical SMILES for dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate is COC(=O)C1C2C3=C4C5C6C3CC3C6C6C5C5(C(=O)OC)C4C2C2C1C31C(Cl)=C(Cl)C(Cl)=C(Cl)C61C25.
What is the InChIKey of dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate?
The InChIKey is SCIUBVXKBUZRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4O4/c1-35-24(33)14-9-7-4-3-5-8-6(4)11-10(7)15-12(9)13-16(14)27(5)22(31)19(29)20(30)23(32)28(27)18(8)17(11)26(15,21(13)28)25(34)36-2/h4-6,8-9,11-18,21H,3H2,1-2H3.
What are the key properties of dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate?
dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate has a molecular weight of 564.29 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 21,22,23,24-tetrachloroundecacyclo[12.10.0.01,20.02,6.03,13.04,11.05,9.07,20.010,17.012,16.015,19]tetracosa-10,21,23-triene-3,8-dicarboxylate is sourced from PubChem (CID 134932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).