4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate

C14H24O5 — CID 58311064

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate
SMILESC=CCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O5/c1-7-8-18-10(2)11(13(16)17-6)9-12(15)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m0/s1
InChIKeyGFRXSXXDNQNHIE-QWRGUYRKSA-N
MW272.34 g/mol
LogP2.10
Rot. Bonds7

About 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate (PubChem CID 58311064) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate
PubChem CID58311064
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate
SMILESC=CCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O5/c1-7-8-18-10(2)11(13(16)17-6)9-12(15)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m0/s1
InChIKeyGFRXSXXDNQNHIE-QWRGUYRKSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate (CID 58311064) is 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate is C=CCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate?
The InChIKey is GFRXSXXDNQNHIE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H24O5/c1-7-8-18-10(2)11(13(16)17-6)9-12(15)19-14(3,4)5/h7,10-11H,1,8-9H2,2-6H3/t10-,11-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[(1S)-1-prop-2-enoxyethyl]butanedioate is sourced from PubChem (CID 58311064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).