(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one

C11H18O3 — CID 11030787

IUPAC(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
SMILESC=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C11H18O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3/t9-,11-/m1/s1
InChIKeyMXUNIKRRTHGLCI-MWLCHTKSSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds2

About (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one (PubChem CID 11030787) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
PubChem CID11030787
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
SMILESC=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C11H18O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3/t9-,11-/m1/s1
InChIKeyMXUNIKRRTHGLCI-MWLCHTKSSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one (CID 11030787) is (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one is C=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one?
The InChIKey is MXUNIKRRTHGLCI-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,9H,1,7H2,2-5H3/t9-,11-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one is sourced from PubChem (CID 11030787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).