tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

C13H22O4 — CID 162400517

IUPACtert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)7-6-10-8-9-15-13(4,5)16-10/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyAUFHNMRXUPONIE-VQCYPWCPSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 162400517) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID162400517
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)7-6-10-8-9-15-13(4,5)16-10/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyAUFHNMRXUPONIE-VQCYPWCPSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (CID 162400517) is tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is AUFHNMRXUPONIE-VQCYPWCPSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)17-11(14)7-6-10-8-9-15-13(4,5)16-10/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1.
What are the key properties of tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 162400517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).