(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate

C31H49NO4 — CID 170213916

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate
SMILESO=C(CCCCCCC/C=C\CCCCCCCC12CC3CC(CC(C3)C1)C2)ON1C(=O)CCC1=O
InChIInChI=1S/C31H49NO4/c33-28-16-17-29(34)32(28)36-30(35)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-31-22-25-19-26(23-31)21-27(20-25)24-31/h1-2,25-27H,3-24H2/b2-1-
InChIKeyRUVKFNIAASKNSA-UPHRSURJSA-N
MW499.74 g/mol
LogP7.83
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate (PubChem CID 170213916) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate
PubChem CID170213916
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate
SMILESO=C(CCCCCCC/C=C\CCCCCCCC12CC3CC(CC(C3)C1)C2)ON1C(=O)CCC1=O
InChIInChI=1S/C31H49NO4/c33-28-16-17-29(34)32(28)36-30(35)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-31-22-25-19-26(23-31)21-27(20-25)24-31/h1-2,25-27H,3-24H2/b2-1-
InChIKeyRUVKFNIAASKNSA-UPHRSURJSA-N
XLogP7.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
(2,5-dioxopyrrolidin-1-yl) hept-6-enoate
CID 118510926
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 154013354
(2,5-dioxopyrrolidin-1-yl) (Z,16R)-16-hydroxyicos-14-enoate
CID 87985069
(2,5-dioxopyrrolidin-1-yl) 6-oxohexanoate;1-methoxypyrrolidine-2,5-dione
CID 144956392
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanoate
CID 88586181

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate (CID 170213916) is (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate is O=C(CCCCCCC/C=C\CCCCCCCC12CC3CC(CC(C3)C1)C2)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate?
The InChIKey is RUVKFNIAASKNSA-UPHRSURJSA-N. The full InChI is InChI=1S/C31H49NO4/c33-28-16-17-29(34)32(28)36-30(35)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-31-22-25-19-26(23-31)21-27(20-25)24-31/h1-2,25-27H,3-24H2/b2-1-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate has a molecular weight of 499.74 g/mol, XLogP of 7.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-17-(1-adamantyl)heptadec-9-enoate is sourced from PubChem (CID 170213916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).