ditert-butyl 3-(2-hydroxyethyl)pentanedioate

C15H28O5 — CID 57305797

IUPACditert-butyl 3-(2-hydroxyethyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC(CCO)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O5/c1-14(2,3)19-12(17)9-11(7-8-16)10-13(18)20-15(4,5)6/h11,16H,7-10H2,1-6H3
InChIKeyAWIUONHEVANOMY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.45
Rot. Bonds6

About ditert-butyl 3-(2-hydroxyethyl)pentanedioate

ditert-butyl 3-(2-hydroxyethyl)pentanedioate (PubChem CID 57305797) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ditert-butyl 3-(2-hydroxyethyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 3-(2-hydroxyethyl)pentanedioate
PubChem CID57305797
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameditert-butyl 3-(2-hydroxyethyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC(CCO)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28O5/c1-14(2,3)19-12(17)9-11(7-8-16)10-13(18)20-15(4,5)6/h11,16H,7-10H2,1-6H3
InChIKeyAWIUONHEVANOMY-UHFFFAOYSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
tert-butyl 3-ethylheptanoate
CID 545580
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
CID 159582225
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(2-hydroxyethyl)pentanedioate?
The IUPAC name of ditert-butyl 3-(2-hydroxyethyl)pentanedioate (CID 57305797) is ditert-butyl 3-(2-hydroxyethyl)pentanedioate.
What is the SMILES notation for ditert-butyl 3-(2-hydroxyethyl)pentanedioate?
The canonical SMILES for ditert-butyl 3-(2-hydroxyethyl)pentanedioate is CC(C)(C)OC(=O)CC(CCO)CC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-(2-hydroxyethyl)pentanedioate?
The InChIKey is AWIUONHEVANOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-14(2,3)19-12(17)9-11(7-8-16)10-13(18)20-15(4,5)6/h11,16H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 3-(2-hydroxyethyl)pentanedioate?
ditert-butyl 3-(2-hydroxyethyl)pentanedioate has a molecular weight of 288.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(2-hydroxyethyl)pentanedioate is sourced from PubChem (CID 57305797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).