dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate

C13H24O5 — CID 113360243

IUPACdipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C(C)C(C)O
InChIInChI=1S/C13H24O5/c1-7(2)17-12(15)11(9(5)10(6)14)13(16)18-8(3)4/h7-11,14H,1-6H3
InChIKeyYMFSARLCCZOLET-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.52
Rot. Bonds6

About dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate

dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate (PubChem CID 113360243) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
PubChem CID113360243
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namedipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C(C)C(C)O
InChIInChI=1S/C13H24O5/c1-7(2)17-12(15)11(9(5)10(6)14)13(16)18-8(3)4/h7-11,14H,1-6H3
InChIKeyYMFSARLCCZOLET-UHFFFAOYSA-N
XLogP1.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
propan-2-yl (2R,3R)-2-amino-3-hydroxybutanoate;hydrochloride
CID 122539225
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2R)-2-hydroxy-2-[(1R)-1-hydroxy-2-oxo-2-propan-2-yloxyethyl]sulfanylacetate
CID 129391094
propan-2-yl (3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 140961196
propan-2-yl carbonochloridate
CID 7917
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate (CID 113360243) is dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)C(C)C(C)O.
What is the InChIKey of dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate?
The InChIKey is YMFSARLCCZOLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-7(2)17-12(15)11(9(5)10(6)14)13(16)18-8(3)4/h7-11,14H,1-6H3.
What are the key properties of dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate?
dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(3-hydroxybutan-2-yl)propanedioate is sourced from PubChem (CID 113360243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).