ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate

C17H32O7 — CID 139891720

IUPACditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate
SMILESCC(C)(C)OC(=O)CC(CC(CO)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O7/c1-16(2,3)23-14(21)8-11(15(22)24-17(4,5)6)7-12(9-18)13(20)10-19/h11-13,18-20H,7-10H2,1-6H3
InChIKeyBQJQJSFEFIUUBP-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.03
Rot. Bonds8

About ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate

ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate (PubChem CID 139891720) has the molecular formula C17H32O7 and a molecular weight of 348.44 g/mol. Its IUPAC name is ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate
PubChem CID139891720
Molecular FormulaC17H32O7
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Nameditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate
SMILESCC(C)(C)OC(=O)CC(CC(CO)C(O)CO)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O7/c1-16(2,3)23-14(21)8-11(15(22)24-17(4,5)6)7-12(9-18)13(20)10-19/h11-13,18-20H,7-10H2,1-6H3
InChIKeyBQJQJSFEFIUUBP-UHFFFAOYSA-N
XLogP1.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175588467
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl 5-amino-3-ethyl-4-hydroxypentanoate
CID 59026228
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate?
The IUPAC name of ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate (CID 139891720) is ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate.
What is the SMILES notation for ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate?
The canonical SMILES for ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate is CC(C)(C)OC(=O)CC(CC(CO)C(O)CO)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate?
The InChIKey is BQJQJSFEFIUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7/c1-16(2,3)23-14(21)8-11(15(22)24-17(4,5)6)7-12(9-18)13(20)10-19/h11-13,18-20H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate?
ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate has a molecular weight of 348.44 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3,4-dihydroxy-2-(hydroxymethyl)butyl]butanedioate is sourced from PubChem (CID 139891720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).