dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate

C24H39NO6 — CID 139494257

IUPACdimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate
SMILESCOC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C1CC(=O)NC1=O
InChIInChI=1S/C24H39NO6/c1-30-22(27)16-12-8-4-3-6-10-14-19(20-18-21(26)25-24(20)29)15-11-7-5-9-13-17-23(28)31-2/h10,14,19-20H,3-9,11-13,15-18H2,1-2H3,(H,25,26,29)/b14-10+
InChIKeyPZAFGOIRKSHGGD-GXDHUFHOSA-N
MW437.58 g/mol
LogP4.24
Rot. Bonds17

About dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate

dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate (PubChem CID 139494257) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate.

Molecular Properties

Compound Namedimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate
PubChem CID139494257
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Namedimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate
SMILESCOC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C1CC(=O)NC1=O
InChIInChI=1S/C24H39NO6/c1-30-22(27)16-12-8-4-3-6-10-14-19(20-18-21(26)25-24(20)29)15-11-7-5-9-13-17-23(28)31-2/h10,14,19-20H,3-9,11-13,15-18H2,1-2H3,(H,25,26,29)/b14-10+
InChIKeyPZAFGOIRKSHGGD-GXDHUFHOSA-N
XLogP4.24
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
3-[(Z)-octadec-9-enyl]pyrrolidine-2,5-dione
CID 66783087
3-Octadec-9-enylpyrrolidine-2,5-dione
CID 66783089
18-[3-(16-Methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid
CID 91536858
(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoate
CID 124164754
dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate
CID 139494258
4-Dodecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 139832515
4-Octadecyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 141093244
(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane
CID 142339185
3-[(E)-icos-8-en-10-yl]pyrrolidine-2,5-dione
CID 152400541
methyl (E)-9-(2,5-dioxopyrrolidin-3-yl)-18-oxononadec-10-enoate
CID 160490161
3-[(E)-hexadec-6-en-5-yl]pyrrolidine-2,5-dione
CID 169211240

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate?
The IUPAC name of dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate (CID 139494257) is dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate.
What is the SMILES notation for dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate?
The canonical SMILES for dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate is COC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C1CC(=O)NC1=O.
What is the InChIKey of dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate?
The InChIKey is PZAFGOIRKSHGGD-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H39NO6/c1-30-22(27)16-12-8-4-3-6-10-14-19(20-18-21(26)25-24(20)29)15-11-7-5-9-13-17-23(28)31-2/h10,14,19-20H,3-9,11-13,15-18H2,1-2H3,(H,25,26,29)/b14-10+.
What are the key properties of dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate?
dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate has a molecular weight of 437.58 g/mol, XLogP of 4.24, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-10-(2,5-dioxopyrrolidin-3-yl)octadec-8-enedioate is sourced from PubChem (CID 139494257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).