methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C12H18O4 — CID 155291401

IUPACmethyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC#C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C12H18O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m1/s1
InChIKeyRXZLTGQZECPLET-ZJUUUORDSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 155291401) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID155291401
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC#C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C12H18O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m1/s1
InChIKeyRXZLTGQZECPLET-ZJUUUORDSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Related Compounds

methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275844
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 162400717
tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
methyl 4-prop-2-ynoxybutanoate
CID 43378199
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 155291401) is methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is C#C[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is RXZLTGQZECPLET-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-9-10(16-12(2,3)15-9)7-6-8-11(13)14-4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 226.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 155291401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).