butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

C11H20O4 — CID 14530196

IUPACbutyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C11H20O4/c1-5-6-7-13-10(12)9-8(2)14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyYHRDDAWLLHGBEO-BDAKNGLRSA-N
MW216.28 g/mol
LogP1.87
Rot. Bonds4

About butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 14530196) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebutyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID14530196
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namebutyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C11H20O4/c1-5-6-7-13-10(12)9-8(2)14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyYHRDDAWLLHGBEO-BDAKNGLRSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (CID 14530196) is butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is CCCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is YHRDDAWLLHGBEO-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-7-13-10(12)9-8(2)14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 14530196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).