(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid

C9H14O4 — CID 11458116

IUPAC(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)11)13-9(2,3)12-6/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeySYPCMGXYPNNFQC-RQJHMYQMSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds3

About (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11458116) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11458116
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)11)13-9(2,3)12-6/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeySYPCMGXYPNNFQC-RQJHMYQMSA-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'}

Analyze (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid (CID 11458116) is (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid is C=CC[C@H]1OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is SYPCMGXYPNNFQC-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(8(10)11)13-9(2,3)12-6/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-2,2-dimethyl-5-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 (4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11458116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).