2-(1-acetyloxypropyl)-3-methylbutanedioic acid

C10H16O6 — CID 58640823

IUPAC2-(1-acetyloxypropyl)-3-methylbutanedioic acid
SMILESCCC(OC(C)=O)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-7(16-6(3)11)8(10(14)15)5(2)9(12)13/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyPHNZPIOSJQKYBP-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.75
Rot. Bonds6

About 2-(1-acetyloxypropyl)-3-methylbutanedioic acid

2-(1-acetyloxypropyl)-3-methylbutanedioic acid (PubChem CID 58640823) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(1-acetyloxypropyl)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1-acetyloxypropyl)-3-methylbutanedioic acid
PubChem CID58640823
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2-(1-acetyloxypropyl)-3-methylbutanedioic acid
SMILESCCC(OC(C)=O)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-7(16-6(3)11)8(10(14)15)5(2)9(12)13/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyPHNZPIOSJQKYBP-UHFFFAOYSA-N
XLogP0.75
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
3-carboxy-4-methoxy-2-methylhexanoate
CID 20750462
(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid
CID 11414258
2-acetyloxybutanoic acid
CID 13327294
2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
CID 58321162
2-methyl-3-methylsilyloxypentanoic acid
CID 123144884
[(3R,4R,6S)-4,6-dimethyl-7-oxononan-3-yl] acetate
CID 14101665
[(3R,4S)-4-cyanohexan-3-yl] acetate
CID 15417614
2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid
CID 23572316
(2S)-2-acetyloxypropanoic acid
CID 6326324
propane;propan-2-yl acetate
CID 23325886
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxypropyl)-3-methylbutanedioic acid?
The IUPAC name of 2-(1-acetyloxypropyl)-3-methylbutanedioic acid (CID 58640823) is 2-(1-acetyloxypropyl)-3-methylbutanedioic acid.
What is the SMILES notation for 2-(1-acetyloxypropyl)-3-methylbutanedioic acid?
The canonical SMILES for 2-(1-acetyloxypropyl)-3-methylbutanedioic acid is CCC(OC(C)=O)C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-(1-acetyloxypropyl)-3-methylbutanedioic acid?
The InChIKey is PHNZPIOSJQKYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-7(16-6(3)11)8(10(14)15)5(2)9(12)13/h5,7-8H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(1-acetyloxypropyl)-3-methylbutanedioic acid?
2-(1-acetyloxypropyl)-3-methylbutanedioic acid has a molecular weight of 232.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxypropyl)-3-methylbutanedioic acid is sourced from PubChem (CID 58640823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).