ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C12H18O4 — CID 135039805

IUPACethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-7-8-9-10(11(13)14-6-2)16-12(3,4)15-9/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1
InChIKeyFUPPBTLJCVDNNW-VHSXEESVSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds4

About ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 135039805) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID135039805
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-7-8-9-10(11(13)14-6-2)16-12(3,4)15-9/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1
InChIKeyFUPPBTLJCVDNNW-VHSXEESVSA-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'}

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Related Compounds

methyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11159704
(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 46184744
ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 162400717
Lgcoazfvzucyot-rqjhmyqmsa-
CID 50936980
Methyl 5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 12779537
Ethyl 5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 13659539
ethyl (4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 13659541
Hexyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 18716578
methyl (4R,5R)-2,2-dimethyl-5-propanoyl-1,3-dioxolane-4-carboxylate
CID 58922985
methyl (4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 68305847
ethyl (4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 117838177
Hexyl 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599617

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 135039805) is ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C#CCC[C@@H]1OC(C)(C)O[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is FUPPBTLJCVDNNW-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-8-9-10(11(13)14-6-2)16-12(3,4)15-9/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate 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 ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 135039805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).