dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate

C14H26O5 — CID 56974897

IUPACdipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate
SMILESCC(C)C[C@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H26O5/c1-8(2)7-11(13(16)18-9(3)4)12(15)14(17)19-10(5)6/h8-12,15H,7H2,1-6H3/t11-,12+/m0/s1
InChIKeyBPPFWSKZWOAKRL-NWDGAFQWSA-N
MW274.36 g/mol
LogP1.91
Rot. Bonds7

About dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate

dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate (PubChem CID 56974897) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate
PubChem CID56974897
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namedipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate
SMILESCC(C)C[C@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C
InChIInChI=1S/C14H26O5/c1-8(2)7-11(13(16)18-9(3)4)12(15)14(17)19-10(5)6/h8-12,15H,7H2,1-6H3/t11-,12+/m0/s1
InChIKeyBPPFWSKZWOAKRL-NWDGAFQWSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(2-ethylhexyl) malate
CID 92070
(3S,4R,7R,8R,9S)-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione
CID 168281174
(2S,3R)-2-Hydroxy-3-isobutylsuccinic acid
CID 10845347
(-)-Threo-isodihomocitric acid
CID 24892803
3-Propylmalic acid
CID 4632710
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanoic acid
CID 6398860
3-Propylmalate
CID 439659
(-)-Threo-isodihomocitrate(3-)
CID 71296187
(2R,3S)-2-hydroxy-3-(4-hydroxybutyl)butanedioic acid
CID 44423273
(2R,3S)-2-hydroxy-3-propylbutanedioic acid
CID 44423274
(2R,3S)-2-hydroxy-3-pentylbutanedioic acid
CID 44423275
(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid
CID 14502856

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate?
The IUPAC name of dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate (CID 56974897) is dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate?
The canonical SMILES for dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate is CC(C)C[C@H](C(=O)OC(C)C)[C@@H](O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate?
The InChIKey is BPPFWSKZWOAKRL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26O5/c1-8(2)7-11(13(16)18-9(3)4)12(15)14(17)19-10(5)6/h8-12,15H,7H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate?
dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate has a molecular weight of 274.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate is sourced from PubChem (CID 56974897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).