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

C15H26O5 — CID 86705860

IUPACtert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
SMILESC=C[C@H]([C@@H]1COC(C)(C)O1)[C@H](OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-8-10(11-9-18-15(5,6)19-11)12(17-7)13(16)20-14(2,3)4/h8,10-12H,1,9H2,2-7H3/t10-,11+,12+/m1/s1
InChIKeyLRTWLZIWFICMME-WOPDTQHZSA-N
MW286.37 g/mol
LogP2.30
Rot. Bonds5

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

tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate (PubChem CID 86705860) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
PubChem CID86705860
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
SMILESC=C[C@H]([C@@H]1COC(C)(C)O1)[C@H](OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-8-10(11-9-18-15(5,6)19-11)12(17-7)13(16)20-14(2,3)4/h8,10-12H,1,9H2,2-7H3/t10-,11+,12+/m1/s1
InChIKeyLRTWLZIWFICMME-WOPDTQHZSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-4-enoate
CID 90334062
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
tert-butyl 2-[(1R,2R)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]acetate
CID 11260368
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101265838
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate (CID 86705860) is tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate is C=C[C@H]([C@@H]1COC(C)(C)O1)[C@H](OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate?
The InChIKey is LRTWLZIWFICMME-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H26O5/c1-8-10(11-9-18-15(5,6)19-11)12(17-7)13(16)20-14(2,3)4/h8,10-12H,1,9H2,2-7H3/t10-,11+,12+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate?
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate has a molecular weight of 286.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate is sourced from PubChem (CID 86705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).