dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate

C33H42O12 — CID 138677177

IUPACdimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)C1(CC/C=C(\C)CCC=C(C)C)C=CC(C(=O)OC)(/C(=C/C(=O)OC)C(=O)OC)C(C(=O)OC)=C1
InChIInChI=1S/C33H42O12/c1-21(2)12-10-13-22(3)14-11-15-32(23(28(36)42-6)18-26(34)40-4)16-17-33(31(39)45-9,25(20-32)30(38)44-8)24(29(37)43-7)19-27(35)41-5/h12,14,16-20H,10-11,13,15H2,1-9H3/b22-14+,23-18+,24-19+
InChIKeyOYHWJIBHQWZBCW-QAPBZUGOSA-N
MW630.69 g/mol
LogP3.82
Rot. Bonds14

About dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate

dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate (PubChem CID 138677177) has the molecular formula C33H42O12 and a molecular weight of 630.69 g/mol. Its IUPAC name is dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate
PubChem CID138677177
Molecular FormulaC33H42O12
Molecular Weight630.69 g/mol
Exact Mass630.27
IUPAC Namedimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)C1(CC/C=C(\C)CCC=C(C)C)C=CC(C(=O)OC)(/C(=C/C(=O)OC)C(=O)OC)C(C(=O)OC)=C1
InChIInChI=1S/C33H42O12/c1-21(2)12-10-13-22(3)14-11-15-32(23(28(36)42-6)18-26(34)40-4)16-17-33(31(39)45-9,25(20-32)30(38)44-8)24(29(37)43-7)19-27(35)41-5/h12,14,16-20H,10-11,13,15H2,1-9H3/b22-14+,23-18+,24-19+
InChIKeyOYHWJIBHQWZBCW-QAPBZUGOSA-N
XLogP3.82
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 1,4-bis(1,4-dimethoxy-1,4-dioxobut-2-en-2-yl)-4-(4,8-dimethylnona-3,7-dienyl)cyclohexa-2,5-diene-1,2-dicarboxylate
CID 71271906
dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
CID 11308667
methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
CID 22168238
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
CID 10832732
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
CID 139784072

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate (CID 138677177) is dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate is COC(=O)/C=C(\C(=O)OC)C1(CC/C=C(\C)CCC=C(C)C)C=CC(C(=O)OC)(/C(=C/C(=O)OC)C(=O)OC)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate?
The InChIKey is OYHWJIBHQWZBCW-QAPBZUGOSA-N. The full InChI is InChI=1S/C33H42O12/c1-21(2)12-10-13-22(3)14-11-15-32(23(28(36)42-6)18-26(34)40-4)16-17-33(31(39)45-9,25(20-32)30(38)44-8)24(29(37)43-7)19-27(35)41-5/h12,14,16-20H,10-11,13,15H2,1-9H3/b22-14+,23-18+,24-19+.
What are the key properties of dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate?
dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate has a molecular weight of 630.69 g/mol, XLogP of 3.82, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 138677177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).