methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate

C11H16O4 — CID 45097315

IUPACmethyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate
SMILESC#CC[C@H]1OC(C)(C)O[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H16O4/c1-6-7-8-11(4,9(12)13-5)15-10(2,3)14-8/h1,8H,7H2,2-5H3/t8-,11-/m1/s1
InChIKeyVZSYVQATFUIRRL-LDYMZIIASA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds2

About methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate (PubChem CID 45097315) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate
PubChem CID45097315
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate
SMILESC#CC[C@H]1OC(C)(C)O[C@@]1(C)C(=O)OC
InChIInChI=1S/C11H16O4/c1-6-7-8-11(4,9(12)13-5)15-10(2,3)14-8/h1,8H,7H2,2-5H3/t8-,11-/m1/s1
InChIKeyVZSYVQATFUIRRL-LDYMZIIASA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

methyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11159704
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(4S,5R)-5-[(2R)-2-(methoxymethoxy)but-3-yn-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 134859522
ethyl (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 135039805
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
methyl (4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 68305847
methyl (4R,5S)-2,2,4,5-tetramethyl-1,3-dioxolane-4-carboxylate
CID 70329266
ethyl (4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 117838177

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate (CID 45097315) is methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate is C#CC[C@H]1OC(C)(C)O[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate?
The InChIKey is VZSYVQATFUIRRL-LDYMZIIASA-N. The full InChI is InChI=1S/C11H16O4/c1-6-7-8-11(4,9(12)13-5)15-10(2,3)14-8/h1,8H,7H2,2-5H3/t8-,11-/m1/s1.
What are the key properties of methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-2,2,4-trimethyl-5-prop-2-ynyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 45097315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).