[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate

C12H20O3 — CID 6429170

IUPAC[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate
SMILESC=C(C)[C@@H]1C[C@@H](COC(C)=O)C(C)(C)O1
InChIInChI=1S/C12H20O3/c1-8(2)11-6-10(7-14-9(3)13)12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10-,11-/m0/s1
InChIKeyZIYIQFWIKYQOLB-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds3

About [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate

[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate (PubChem CID 6429170) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate
PubChem CID6429170
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate
SMILESC=C(C)[C@@H]1C[C@@H](COC(C)=O)C(C)(C)O1
InChIInChI=1S/C12H20O3/c1-8(2)11-6-10(7-14-9(3)13)12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10-,11-/m0/s1
InChIKeyZIYIQFWIKYQOLB-QWRGUYRKSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
cis-5-Isopropenyl-2,2-dimethyltetrahydro-furan-3-yl-methyl acetate
CID 6429161
2,6-Dimethylhept-1-en-3-yl acetate
CID 13208266
2-(4-Methylideneoxolan-3-yl)propan-2-yl acetate
CID 15483046
(2,2-Dimethyl-5-prop-1-en-2-yloxolan-3-yl)methyl acetate
CID 20837787
[(3R,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate
CID 100987380
[(3R,5R)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate
CID 100987384
[5,5-Dimethyl-3-(2-methylprop-2-enyl)oxolan-3-yl]methyl acetate
CID 177528680

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate?
The IUPAC name of [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate (CID 6429170) is [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate.
What is the SMILES notation for [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate?
The canonical SMILES for [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate is C=C(C)[C@@H]1C[C@@H](COC(C)=O)C(C)(C)O1.
What is the InChIKey of [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate?
The InChIKey is ZIYIQFWIKYQOLB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)11-6-10(7-14-9(3)13)12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10-,11-/m0/s1.
What are the key properties of [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate?
[(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-2,2-dimethyl-5-prop-1-en-2-yloxolan-3-yl]methyl acetate is sourced from PubChem (CID 6429170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).