tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate

C15H26O5 — CID 72713821

IUPACtert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C\[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C15H26O5/c1-14(2,3)20-13(16)11-17-9-6-7-12-8-10-18-15(4,5)19-12/h6-7,12H,8-11H2,1-5H3/b7-6-/t12-/m1/s1
InChIKeyHFWIOHFDHWHCRB-ZHRWSRJISA-N
MW286.37 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate

tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate (PubChem CID 72713821) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate
PubChem CID72713821
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C\[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C15H26O5/c1-14(2,3)20-13(16)11-17-9-6-7-12-8-10-18-15(4,5)19-12/h6-7,12H,8-11H2,1-5H3/b7-6-/t12-/m1/s1
InChIKeyHFWIOHFDHWHCRB-ZHRWSRJISA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate?
The IUPAC name of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate (CID 72713821) is tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate.
What is the SMILES notation for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate?
The canonical SMILES for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate is CC(C)(C)OC(=O)COC/C=C\[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate?
The InChIKey is HFWIOHFDHWHCRB-ZHRWSRJISA-N. The full InChI is InChI=1S/C15H26O5/c1-14(2,3)20-13(16)11-17-9-6-7-12-8-10-18-15(4,5)19-12/h6-7,12H,8-11H2,1-5H3/b7-6-/t12-/m1/s1.
What are the key properties of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate?
tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate has a molecular weight of 286.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoxy]acetate is sourced from PubChem (CID 72713821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).