(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H12O4 — CID 126711970

IUPAC(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@@H]1OC(C)(C)OC1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6?/m0/s1
InChIKeyCBUWPZJLBKWKCP-ZBHICJROSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds2

About (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 126711970) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID126711970
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@@H]1OC(C)(C)OC1C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6?/m0/s1
InChIKeyCBUWPZJLBKWKCP-ZBHICJROSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
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 (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 126711970) is (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C=C[C@@H]1OC(C)(C)OC1C(=O)O.
What is the InChIKey of (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CBUWPZJLBKWKCP-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h4-6H,1H2,2-3H3,(H,9,10)/t5-,6?/m0/s1.
What are the key properties of (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 126711970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).