(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal

C14H24O3 — CID 11470495

IUPAC(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal
SMILESC=C[C@@H]1OC(C)(C)O[C@@H](CC(C)C=O)C1(C)C
InChIInChI=1S/C14H24O3/c1-7-11-13(3,4)12(8-10(2)9-15)17-14(5,6)16-11/h7,9-12H,1,8H2,2-6H3/t10?,11-,12-/m0/s1
InChIKeyXERNBYPBOXWREQ-RAMGSTBQSA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds4

About (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal

(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal (PubChem CID 11470495) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal.

Molecular Properties

Compound Name(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal
PubChem CID11470495
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal
SMILESC=C[C@@H]1OC(C)(C)O[C@@H](CC(C)C=O)C1(C)C
InChIInChI=1S/C14H24O3/c1-7-11-13(3,4)12(8-10(2)9-15)17-14(5,6)16-11/h7,9-12H,1,8H2,2-6H3/t10?,11-,12-/m0/s1
InChIKeyXERNBYPBOXWREQ-RAMGSTBQSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The IUPAC name of (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal (CID 11470495) is (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal.
What is the SMILES notation for (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The canonical SMILES for (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal is C=C[C@@H]1OC(C)(C)O[C@@H](CC(C)C=O)C1(C)C.
What is the InChIKey of (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal?
The InChIKey is XERNBYPBOXWREQ-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H24O3/c1-7-11-13(3,4)12(8-10(2)9-15)17-14(5,6)16-11/h7,9-12H,1,8H2,2-6H3/t10?,11-,12-/m0/s1.
What are the key properties of (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal?
(2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal has a molecular weight of 240.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4S,6S)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpropanal is sourced from PubChem (CID 11470495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).