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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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).