tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C17H28O6 — CID 138966814

IUPACtert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O6/c1-15(2,3)22-13(18)9-8-11-14(23-17(6,7)20-11)12-10-19-16(4,5)21-12/h8-9,11-12,14H,10H2,1-7H3/b9-8+/t11-,12-,14+/m1/s1
InChIKeyBHJDNDYUGYJBTJ-ZDADHWFXSA-N
MW328.41 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 138966814) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID138966814
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nametert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O6/c1-15(2,3)22-13(18)9-8-11-14(23-17(6,7)20-11)12-10-19-16(4,5)21-12/h8-9,11-12,14H,10H2,1-7H3/b9-8+/t11-,12-,14+/m1/s1
InChIKeyBHJDNDYUGYJBTJ-ZDADHWFXSA-N
XLogP2.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 138966814) is tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is BHJDNDYUGYJBTJ-ZDADHWFXSA-N. The full InChI is InChI=1S/C17H28O6/c1-15(2,3)22-13(18)9-8-11-14(23-17(6,7)20-11)12-10-19-16(4,5)21-12/h8-9,11-12,14H,10H2,1-7H3/b9-8+/t11-,12-,14+/m1/s1.
What are the key properties of tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 138966814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).