[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate

C12H20O3 — CID 12701271

IUPAC[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1
InChIKeyICJOOVLSDYCSCJ-MXMFLMJRSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 12701271) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID12701271
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1
InChIKeyICJOOVLSDYCSCJ-MXMFLMJRSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
Sarcophine
CID 6436805
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Methyl (2E,6E)-9-(3,3-dimethyl-2-oxiranyl)-3,7-dimethyl-2,6-nonadienoate
CID 5367549
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
(+)-Juvenile hormone III
CID 5281523
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
(-)-Carvyl acetate
CID 11964245
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
Juvenile Hormone II
CID 5459796
Knightol Acetate
CID 44481239

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate (CID 12701271) is [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is ICJOOVLSDYCSCJ-MXMFLMJRSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1.
What are the key properties of [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 12701271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).