dibutyl 2-butoxyiminopropanedioate

C15H27NO5 — CID 22104797

IUPACdibutyl 2-butoxyiminopropanedioate
SMILESCCCCON=C(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H27NO5/c1-4-7-10-19-14(17)13(16-21-12-9-6-3)15(18)20-11-8-5-2/h4-12H2,1-3H3
InChIKeyYISFQRKLDWYZFN-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.85
Rot. Bonds12

About dibutyl 2-butoxyiminopropanedioate

dibutyl 2-butoxyiminopropanedioate (PubChem CID 22104797) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is dibutyl 2-butoxyiminopropanedioate.

Molecular Properties

Compound Namedibutyl 2-butoxyiminopropanedioate
PubChem CID22104797
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Namedibutyl 2-butoxyiminopropanedioate
SMILESCCCCON=C(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C15H27NO5/c1-4-7-10-19-14(17)13(16-21-12-9-6-3)15(18)20-11-8-5-2/h4-12H2,1-3H3
InChIKeyYISFQRKLDWYZFN-UHFFFAOYSA-N
XLogP2.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl (hydroxyimino)malonate
CID 6399380
Propanedioic acid, (methoxyimino)-, dimethyl ester
CID 547934
Diethyl 2-(methoxyimino)malonate
CID 533643
ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864962
Ethyl 2-ethoxyimino-3-oxobutyrate
CID 54511140
Dimethyl 2-(2-fluoroethoxyimino)propanedioate
CID 21746223
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
Dimethyl (ethoxy-carbonylmethoxyimino)malonate
CID 12592311
ethyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864961
Bis[bis(ethoxycarbonyl)methyleneaminooxy]-methane
CID 23248620
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
CID 535487

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-butoxyiminopropanedioate?
The IUPAC name of dibutyl 2-butoxyiminopropanedioate (CID 22104797) is dibutyl 2-butoxyiminopropanedioate.
What is the SMILES notation for dibutyl 2-butoxyiminopropanedioate?
The canonical SMILES for dibutyl 2-butoxyiminopropanedioate is CCCCON=C(C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-butoxyiminopropanedioate?
The InChIKey is YISFQRKLDWYZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-4-7-10-19-14(17)13(16-21-12-9-6-3)15(18)20-11-8-5-2/h4-12H2,1-3H3.
What are the key properties of dibutyl 2-butoxyiminopropanedioate?
dibutyl 2-butoxyiminopropanedioate has a molecular weight of 301.38 g/mol, XLogP of 2.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-butoxyiminopropanedioate is sourced from PubChem (CID 22104797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).