2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid

C9H14O4 — CID 71334222

IUPAC2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CCC1(C(=O)O)COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-5-9(7(10)11)6-12-8(2,3)13-9/h4H,1,5-6H2,2-3H3,(H,10,11)
InChIKeySSPDNNDLUHPYLQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds3

About 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid

2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 71334222) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
PubChem CID71334222
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CCC1(C(=O)O)COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-5-9(7(10)11)6-12-8(2,3)13-9/h4H,1,5-6H2,2-3H3,(H,10,11)
InChIKeySSPDNNDLUHPYLQ-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
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 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid (CID 71334222) is 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid is C=CCC1(C(=O)O)COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is SSPDNNDLUHPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-9(7(10)11)6-12-8(2,3)13-9/h4H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-prop-2-enyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 71334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).