2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid

C9H12O4 — CID 174162147

IUPAC2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
SMILESC=C1[C@H](CC(=O)O)OC(=O)C1(C)C
InChIInChI=1S/C9H12O4/c1-5-6(4-7(10)11)13-8(12)9(5,2)3/h6H,1,4H2,2-3H3,(H,10,11)/t6-/m0/s1
InChIKeyDNDZIUVHIARTOL-LURJTMIESA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds2

About 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid

2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid (PubChem CID 174162147) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
PubChem CID174162147
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
SMILESC=C1[C@H](CC(=O)O)OC(=O)C1(C)C
InChIInChI=1S/C9H12O4/c1-5-6(4-7(10)11)13-8(12)9(5,2)3/h6H,1,4H2,2-3H3,(H,10,11)/t6-/m0/s1
InChIKeyDNDZIUVHIARTOL-LURJTMIESA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid (CID 174162147) is 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid is C=C1[C@H](CC(=O)O)OC(=O)C1(C)C.
What is the InChIKey of 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid?
The InChIKey is DNDZIUVHIARTOL-LURJTMIESA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(4-7(10)11)13-8(12)9(5,2)3/h6H,1,4H2,2-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid?
2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid is sourced from PubChem (CID 174162147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).