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

C13H22O4 — CID 123340432

IUPACtert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC[C@@H]1OC(C)(C)O[C@@H]1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9-10(16-13(5,6)15-9)7-8-11(14)17-12(2,3)4/h7-10H,1-6H3/t9-,10+/m0/s1
InChIKeyMXEBGOGSVPOTFV-VHSXEESVSA-N
MW242.31 g/mol
LogP2.42
Rot. Bonds2

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

tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 123340432) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID123340432
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC[C@@H]1OC(C)(C)O[C@@H]1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9-10(16-13(5,6)15-9)7-8-11(14)17-12(2,3)4/h7-10H,1-6H3/t9-,10+/m0/s1
InChIKeyMXEBGOGSVPOTFV-VHSXEESVSA-N
XLogP2.42
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 ≤ 52.42
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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Related Compounds

[(2R)-2-methyl-5-oxofuran-2-yl]methyl acetate
CID 21777520
3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
(5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]furan-2-one
CID 11030721
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 123340432) is tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C[C@@H]1OC(C)(C)O[C@@H]1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is MXEBGOGSVPOTFV-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-10(16-13(5,6)15-9)7-8-11(14)17-12(2,3)4/h7-10H,1-6H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 123340432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).