[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate

C12H20O2 — CID 3086398

IUPAC[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
SMILESC=C(C)[C@@H]1CC[C@](C)(OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1
InChIKeyNKWCOKZUKIEZAR-USWWRNFRSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate

[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate (PubChem CID 3086398) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
PubChem CID3086398
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
SMILESC=C(C)[C@@H]1CC[C@](C)(OC(C)=O)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1
InChIKeyNKWCOKZUKIEZAR-USWWRNFRSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate (CID 3086398) is [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate is C=C(C)[C@@H]1CC[C@](C)(OC(C)=O)[C@@H]1C.
What is the InChIKey of [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate?
The InChIKey is NKWCOKZUKIEZAR-USWWRNFRSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1.
What are the key properties of [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate?
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate is sourced from PubChem (CID 3086398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).