ditert-butyl 2-(4-oxohexan-2-yl)propanedioate

C17H30O5 — CID 10686746

IUPACditert-butyl 2-(4-oxohexan-2-yl)propanedioate
SMILESCCC(=O)CC(C)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-12(18)10-11(2)13(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h11,13H,9-10H2,1-8H3
InChIKeyAIOMXOHCEOWNFU-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.29
Rot. Bonds6

About ditert-butyl 2-(4-oxohexan-2-yl)propanedioate

ditert-butyl 2-(4-oxohexan-2-yl)propanedioate (PubChem CID 10686746) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ditert-butyl 2-(4-oxohexan-2-yl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(4-oxohexan-2-yl)propanedioate
PubChem CID10686746
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameditert-butyl 2-(4-oxohexan-2-yl)propanedioate
SMILESCCC(=O)CC(C)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O5/c1-9-12(18)10-11(2)13(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h11,13H,9-10H2,1-8H3
InChIKeyAIOMXOHCEOWNFU-UHFFFAOYSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442
tert-butyl (2R)-2-aminobutanoate
CID 13283520
disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
CID 88515399
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
5-methylnonane-3,7-dione
CID 58421184

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(4-oxohexan-2-yl)propanedioate?
The IUPAC name of ditert-butyl 2-(4-oxohexan-2-yl)propanedioate (CID 10686746) is ditert-butyl 2-(4-oxohexan-2-yl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(4-oxohexan-2-yl)propanedioate?
The canonical SMILES for ditert-butyl 2-(4-oxohexan-2-yl)propanedioate is CCC(=O)CC(C)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(4-oxohexan-2-yl)propanedioate?
The InChIKey is AIOMXOHCEOWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-9-12(18)10-11(2)13(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h11,13H,9-10H2,1-8H3.
What are the key properties of ditert-butyl 2-(4-oxohexan-2-yl)propanedioate?
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(4-oxohexan-2-yl)propanedioate is sourced from PubChem (CID 10686746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).