2-(3-acetyloxypropyl)butanedioic acid

C9H14O6 — CID 10465956

IUPAC2-(3-acetyloxypropyl)butanedioic acid
SMILESCC(=O)OCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-6(10)15-4-2-3-7(9(13)14)5-8(11)12/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyKLUKTYOORHFMSM-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.51
Rot. Bonds7

About 2-(3-acetyloxypropyl)butanedioic acid

2-(3-acetyloxypropyl)butanedioic acid (PubChem CID 10465956) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(3-acetyloxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(3-acetyloxypropyl)butanedioic acid
PubChem CID10465956
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-(3-acetyloxypropyl)butanedioic acid
SMILESCC(=O)OCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-6(10)15-4-2-3-7(9(13)14)5-8(11)12/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyKLUKTYOORHFMSM-UHFFFAOYSA-N
XLogP0.51
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-(2-methoxyethyl)butanedioic acid
CID 13255587
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
3,4,6-triacetyloxyhexanoic acid
CID 174604464
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
CID 87764035
CID 87764035
(2S)-2-propylbutanedioic acid
CID 12648185
heptane-1,2,7-tricarboxylic acid
CID 86256210
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxypropyl)butanedioic acid?
The IUPAC name of 2-(3-acetyloxypropyl)butanedioic acid (CID 10465956) is 2-(3-acetyloxypropyl)butanedioic acid.
What is the SMILES notation for 2-(3-acetyloxypropyl)butanedioic acid?
The canonical SMILES for 2-(3-acetyloxypropyl)butanedioic acid is CC(=O)OCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-acetyloxypropyl)butanedioic acid?
The InChIKey is KLUKTYOORHFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-6(10)15-4-2-3-7(9(13)14)5-8(11)12/h7H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-acetyloxypropyl)butanedioic acid?
2-(3-acetyloxypropyl)butanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxypropyl)butanedioic acid is sourced from PubChem (CID 10465956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).