(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid

C16H26O8 — CID 15564984

IUPAC(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
SMILESCC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26O8/c1-15(2,3)7-9(17)23-11(13(19)20)12(14(21)22)24-10(18)8-16(4,5)6/h11-12H,7-8H2,1-6H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyBZOYDVZRPPTOLO-VXGBXAGGSA-N
MW346.38 g/mol
LogP1.85
Rot. Bonds7

About (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid

(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid (PubChem CID 15564984) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
PubChem CID15564984
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
SMILESCC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26O8/c1-15(2,3)7-9(17)23-11(13(19)20)12(14(21)22)24-10(18)8-16(4,5)6/h11-12H,7-8H2,1-6H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyBZOYDVZRPPTOLO-VXGBXAGGSA-N
XLogP1.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-iodoethyl 3,3-dimethylbutanoate
CID 18929064
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
CID 160513867
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 129030998
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
CID 138634721
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate
CID 142318646
3,3-dimethylbutanoic acid;yttrium
CID 59798482

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid (CID 15564984) is (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid is CC(C)(C)CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid?
The InChIKey is BZOYDVZRPPTOLO-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H26O8/c1-15(2,3)7-9(17)23-11(13(19)20)12(14(21)22)24-10(18)8-16(4,5)6/h11-12H,7-8H2,1-6H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid?
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid has a molecular weight of 346.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid is sourced from PubChem (CID 15564984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).