2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C33H38O12 — CID 91266283

IUPAC2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCOC(C=CC=O)=CC(=CCC=O)C(=CC=O)C(CC=O)=C(C#CC=O)CC=O
InChIInChI=1S/C33H38O12/c1-27(2)33(40)45-25-23-43-21-19-41-18-20-42-22-24-44-30(8-5-14-36)26-29(7-4-13-35)32(11-17-39)31(10-16-38)28(9-15-37)6-3-12-34/h5,7-8,11-17,26H,1,4,9-10,18-25H2,2H3
InChIKeySLJYSBIGYOFRRI-UHFFFAOYSA-N
MW626.66 g/mol
LogP2.13
Rot. Bonds26

About 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 91266283) has the molecular formula C33H38O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID91266283
Molecular FormulaC33H38O12
Molecular Weight626.66 g/mol
Exact Mass626.24
IUPAC Name2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCOC(C=CC=O)=CC(=CCC=O)C(=CC=O)C(CC=O)=C(C#CC=O)CC=O
InChIInChI=1S/C33H38O12/c1-27(2)33(40)45-25-23-43-21-19-41-18-20-42-22-24-44-30(8-5-14-36)26-29(7-4-13-35)32(11-17-39)31(10-16-38)28(9-15-37)6-3-12-34/h5,7-8,11-17,26H,1,4,9-10,18-25H2,2H3
InChIKeySLJYSBIGYOFRRI-UHFFFAOYSA-N
XLogP2.13
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 91266283) is 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCOCCOC(C=CC=O)=CC(=CCC=O)C(=CC=O)C(CC=O)=C(C#CC=O)CC=O.
What is the InChIKey of 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is SLJYSBIGYOFRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O12/c1-27(2)33(40)45-25-23-43-21-19-41-18-20-42-22-24-44-30(8-5-14-36)26-29(7-4-13-35)32(11-17-39)31(10-16-38)28(9-15-37)6-3-12-34/h5,7-8,11-17,26H,1,4,9-10,18-25H2,2H3.
What are the key properties of 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 626.66 g/mol, XLogP of 2.13, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[1,12-dioxo-8,9-bis(2-oxoethyl)-7-(2-oxoethylidene)-6-(3-oxopropylidene)dodeca-2,4,8-trien-10-yn-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91266283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).