2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate

C12H18O5 — CID 11379503

IUPAC2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-5-10(13)15-6-8(2)11(14)9-7-16-12(3,4)17-9/h5,9,11,14H,1-2,6-7H2,3-4H3/t9-,11+/m1/s1
InChIKeyPOFIJFKTAHKVBU-KOLCDFICSA-N
MW242.27 g/mol
LogP0.78
Rot. Bonds5

About 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate

2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (PubChem CID 11379503) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
PubChem CID11379503
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-5-10(13)15-6-8(2)11(14)9-7-16-12(3,4)17-9/h5,9,11,14H,1-2,6-7H2,3-4H3/t9-,11+/m1/s1
InChIKeyPOFIJFKTAHKVBU-KOLCDFICSA-N
XLogP0.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The IUPAC name of 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (CID 11379503) is 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is C=CC(=O)OCC(=C)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The InChIKey is POFIJFKTAHKVBU-KOLCDFICSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-10(13)15-6-8(2)11(14)9-7-16-12(3,4)17-9/h5,9,11,14H,1-2,6-7H2,3-4H3/t9-,11+/m1/s1.
What are the key properties of 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is sourced from PubChem (CID 11379503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).