ditert-butyl 2-heptyl-2-hydrazinylpropanedioate

C18H36N2O4 — CID 23302094

IUPACditert-butyl 2-heptyl-2-hydrazinylpropanedioate
SMILESCCCCCCCC(NN)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-8-9-10-11-12-13-18(20-19,14(21)23-16(2,3)4)15(22)24-17(5,6)7/h20H,8-13,19H2,1-7H3
InChIKeyYSDKUERBIUWDLS-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.23
Rot. Bonds9

About ditert-butyl 2-heptyl-2-hydrazinylpropanedioate

ditert-butyl 2-heptyl-2-hydrazinylpropanedioate (PubChem CID 23302094) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is ditert-butyl 2-heptyl-2-hydrazinylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-heptyl-2-hydrazinylpropanedioate
PubChem CID23302094
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Nameditert-butyl 2-heptyl-2-hydrazinylpropanedioate
SMILESCCCCCCCC(NN)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O4/c1-8-9-10-11-12-13-18(20-19,14(21)23-16(2,3)4)15(22)24-17(5,6)7/h20H,8-13,19H2,1-7H3
InChIKeyYSDKUERBIUWDLS-UHFFFAOYSA-N
XLogP3.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2-diaminooctanoate
CID 88654355
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
[1-(2,2-dimethylpropanoyloxy)-1-(methylamino)decyl] 2,2-dimethylpropanoate
CID 172703393
tert-butyl hydrogen carbonate;octane
CID 174792423
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-heptyl-2-hydrazinylpropanedioate?
The IUPAC name of ditert-butyl 2-heptyl-2-hydrazinylpropanedioate (CID 23302094) is ditert-butyl 2-heptyl-2-hydrazinylpropanedioate.
What is the SMILES notation for ditert-butyl 2-heptyl-2-hydrazinylpropanedioate?
The canonical SMILES for ditert-butyl 2-heptyl-2-hydrazinylpropanedioate is CCCCCCCC(NN)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-heptyl-2-hydrazinylpropanedioate?
The InChIKey is YSDKUERBIUWDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-8-9-10-11-12-13-18(20-19,14(21)23-16(2,3)4)15(22)24-17(5,6)7/h20H,8-13,19H2,1-7H3.
What are the key properties of ditert-butyl 2-heptyl-2-hydrazinylpropanedioate?
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate has a molecular weight of 344.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-heptyl-2-hydrazinylpropanedioate is sourced from PubChem (CID 23302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).