2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C33H38O12 — CID 59641447

IUPAC2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCOC(/C=C/C=O)=C/C(/C=C\C=O)C(=C/C=O)/C(=C/C=O)C(=C\C=O)/C=C/C=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/h3-17,26,29H,1,18-25H2,2H3/b6-3+,7-4-,8-5+,28-9-,30-26+,31-10+,32-11-
InChIKeyDWKZKPNNLWJDKU-QYZGTCAUSA-N
MW626.66 g/mol
LogP2.31
Rot. Bonds27

About 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 59641447) has the molecular formula C33H38O12 and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID59641447
Molecular FormulaC33H38O12
Molecular Weight626.66 g/mol
Exact Mass626.24
IUPAC Name2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCOC(/C=C/C=O)=C/C(/C=C\C=O)C(=C/C=O)/C(=C/C=O)C(=C\C=O)/C=C/C=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/h3-17,26,29H,1,18-25H2,2H3/b6-3+,7-4-,8-5+,28-9-,30-26+,31-10+,32-11-
InChIKeyDWKZKPNNLWJDKU-QYZGTCAUSA-N
XLogP2.31
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 52.31
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-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-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-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 59641447) is 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCOCCOC(/C=C/C=O)=C/C(/C=C\C=O)C(=C/C=O)/C(=C/C=O)C(=C\C=O)/C=C/C=O.
What is the InChIKey of 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is DWKZKPNNLWJDKU-QYZGTCAUSA-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/h3-17,26,29H,1,18-25H2,2H3/b6-3+,7-4-,8-5+,28-9-,30-26+,31-10+,32-11-.
What are the key properties of 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 626.66 g/mol, XLogP of 2.31, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2E,4E,7Z,8E,9Z,10E)-1,12-dioxo-7,8,9-tris(2-oxoethylidene)-6-[(Z)-3-oxoprop-1-enyl]dodeca-2,4,10-trien-4-yl]oxyethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59641447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).