methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C9H14O4 — CID 134860171

IUPACmethyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h5-7H,1H2,2-4H3/t6-,7-/m0/s1
InChIKeyVLYSFROIIVAENJ-BQBZGAKWSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds2

About methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 134860171) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID134860171
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h5-7H,1H2,2-4H3/t6-,7-/m0/s1
InChIKeyVLYSFROIIVAENJ-BQBZGAKWSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(4R,5R)-2,2-Dimethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 10103376
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188253
Methyl 2-(1-methoxyprop-2-enoxy)pent-4-enoate
CID 15397040
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
CID 135038220
methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228156
methyl (4R,5S)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228277
Methyl 4-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10397529

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 134860171) is methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is VLYSFROIIVAENJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6-7(8(10)11-4)13-9(2,3)12-6/h5-7H,1H2,2-4H3/t6-,7-/m0/s1.
What are the key properties of methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).