2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid

C8H12O5 — CID 57198910

IUPAC2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C=O)C1(CC(=O)O)OCCO1
InChIInChI=1S/C8H12O5/c1-6(5-9)8(4-7(10)11)12-2-3-13-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyXWMZVDLDGZCRSG-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.04
Rot. Bonds4

About 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid

2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid (PubChem CID 57198910) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid
PubChem CID57198910
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C=O)C1(CC(=O)O)OCCO1
InChIInChI=1S/C8H12O5/c1-6(5-9)8(4-7(10)11)12-2-3-13-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyXWMZVDLDGZCRSG-UHFFFAOYSA-N
XLogP0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl [2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate
CID 13493537
Ethyl 2-[2-(2-oxoethyl)-1,3-dioxolan-2-yl]acetate
CID 13281918
(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
CID 129321831
(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
CID 130890695
(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
CID 130919497
(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
CID 131205294
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
CID 139258979
2-(2-Propan-2-yl-1,3-dioxolan-2-yl)acetic acid
CID 13085717
2-[2-(2-Methoxy-2-oxoethyl)-1,3-dioxolan-2-yl]acetic acid
CID 14156083
2-[2-(2-Oxoethyl)-1,3-dioxolan-2-yl]acetic acid
CID 57253759
2-(2-Ethyl-1,3-dioxolan-2-yl)propanoic acid
CID 66776255
2-(8-Ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)propanoic acid
CID 66776625

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid (CID 57198910) is 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid is CC(C=O)C1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is XWMZVDLDGZCRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(5-9)8(4-7(10)11)12-2-3-13-8/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid?
2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 188.18 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 57198910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).