1,2-didodecylpyrazolidine-3,5-dione

C27H52N2O2 — CID 10225034

IUPAC1,2-didodecylpyrazolidine-3,5-dione
SMILESCCCCCCCCCCCCN1C(=O)CC(=O)N1CCCCCCCCCCCC
InChIInChI=1S/C27H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-26(30)25-27(31)29(28)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKeyIBZHKVRKWASLAS-UHFFFAOYSA-N
MW436.73 g/mol
LogP7.80
Rot. Bonds22

About 1,2-didodecylpyrazolidine-3,5-dione

1,2-didodecylpyrazolidine-3,5-dione (PubChem CID 10225034) has the molecular formula C27H52N2O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 1,2-didodecylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-didodecylpyrazolidine-3,5-dione
PubChem CID10225034
Molecular FormulaC27H52N2O2
Molecular Weight436.73 g/mol
Exact Mass436.40
IUPAC Name1,2-didodecylpyrazolidine-3,5-dione
SMILESCCCCCCCCCCCCN1C(=O)CC(=O)N1CCCCCCCCCCCC
InChIInChI=1S/C27H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-26(30)25-27(31)29(28)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKeyIBZHKVRKWASLAS-UHFFFAOYSA-N
XLogP7.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-Dimethyl-N,N'-dioctylmalonamide
CID 13398905
Butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-methyl-tetradecylazanium
CID 87178464
N,N-dimethyl-N,N-dioctylmalonamide
CID 129831627
1-Methyl-2-pentylpyrazolidin-3-one
CID 11708133
1,2-Dioctylpyrazolidine-3,5-dione
CID 21131331
1,2-Dipentylpyrazolidine-3,5-dione
CID 66709657
Butyl-[3-[butyl(methyl)amino]-3-oxopropanoyl]-dodecyl-methylazanium
CID 87178519
Heptyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
CID 87218612
Methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-dioctylazanium
CID 87218992
Hexyl-methyl-[3-[methyl(octyl)amino]-3-oxopropanoyl]-octylazanium
CID 88536228
N-dodecyl-3-[2-[3-(dodecylamino)-3-oxopropyl]-3-oxopyrazolidin-1-yl]propanamide
CID 118930171
1,2-Dibutylpyrazolidine-3,5-dione
CID 135365534

Frequently Asked Questions

What is the IUPAC name of 1,2-didodecylpyrazolidine-3,5-dione?
The IUPAC name of 1,2-didodecylpyrazolidine-3,5-dione (CID 10225034) is 1,2-didodecylpyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-didodecylpyrazolidine-3,5-dione?
The canonical SMILES for 1,2-didodecylpyrazolidine-3,5-dione is CCCCCCCCCCCCN1C(=O)CC(=O)N1CCCCCCCCCCCC.
What is the InChIKey of 1,2-didodecylpyrazolidine-3,5-dione?
The InChIKey is IBZHKVRKWASLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-26(30)25-27(31)29(28)24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3.
What are the key properties of 1,2-didodecylpyrazolidine-3,5-dione?
1,2-didodecylpyrazolidine-3,5-dione has a molecular weight of 436.73 g/mol, XLogP of 7.80, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecylpyrazolidine-3,5-dione is sourced from PubChem (CID 10225034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).