2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate

C35H53NO5 — CID 53309109

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H53NO5/c1-28(2)12-9-15-31(5)18-10-16-29(3)13-7-8-14-30(4)17-11-19-32(6)20-23-35(39)41-27-26-40-25-24-36-33(37)21-22-34(36)38/h12-14,18-19,21-22H,7-11,15-17,20,23-27H2,1-6H3/b29-13+,30-14+,31-18+,32-19+
InChIKeyABXFTTMNMVDOFA-XNWKSVSASA-N
MW567.81 g/mol
LogP8.12
Rot. Bonds21

About 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate

2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate (PubChem CID 53309109) has the molecular formula C35H53NO5 and a molecular weight of 567.81 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate
PubChem CID53309109
Molecular FormulaC35H53NO5
Molecular Weight567.81 g/mol
Exact Mass567.39
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H53NO5/c1-28(2)12-9-15-31(5)18-10-16-29(3)13-7-8-14-30(4)17-11-19-32(6)20-23-35(39)41-27-26-40-25-24-36-33(37)21-22-34(36)38/h12-14,18-19,21-22H,7-11,15-17,20,23-27H2,1-6H3/b29-13+,30-14+,31-18+,32-19+
InChIKeyABXFTTMNMVDOFA-XNWKSVSASA-N
XLogP8.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
CID 174244463
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
1-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]pyrrole-2,5-dione;methane
CID 160561289
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
2-[2-oxo-2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenoxy]ethoxy]acetic acid
CID 160909322
1-[2-(2-but-2-enoxyethoxy)ethyl]pyrrole-2,5-dione
CID 54425649
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
2-(2,5-dioxopyrrol-1-yl)ethyl 2-ethoxyethyl carbonate
CID 18718362

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate (CID 53309109) is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)OCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate?
The InChIKey is ABXFTTMNMVDOFA-XNWKSVSASA-N. The full InChI is InChI=1S/C35H53NO5/c1-28(2)12-9-15-31(5)18-10-16-29(3)13-7-8-14-30(4)17-11-19-32(6)20-23-35(39)41-27-26-40-25-24-36-33(37)21-22-34(36)38/h12-14,18-19,21-22H,7-11,15-17,20,23-27H2,1-6H3/b29-13+,30-14+,31-18+,32-19+.
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate?
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate has a molecular weight of 567.81 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate is sourced from PubChem (CID 53309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).