[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate

C14H22O3 — CID 58013701

IUPAC[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate
SMILESC=CC[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)CCC1C
InChIInChI=1S/C14H22O3/c1-5-6-10(3)14(17-11(4)15)13-9(2)7-8-12(13)16/h5,9-10,13-14H,1,6-8H2,2-4H3/t9?,10-,13-,14-/m1/s1
InChIKeyNJUCXYHZTKOUCC-KKUMGRFKSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds5

About [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate

[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate (PubChem CID 58013701) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate
PubChem CID58013701
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate
SMILESC=CC[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)CCC1C
InChIInChI=1S/C14H22O3/c1-5-6-10(3)14(17-11(4)15)13-9(2)7-8-12(13)16/h5,9-10,13-14H,1,6-8H2,2-4H3/t9?,10-,13-,14-/m1/s1
InChIKeyNJUCXYHZTKOUCC-KKUMGRFKSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
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 [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate?
The IUPAC name of [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate (CID 58013701) is [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate.
What is the SMILES notation for [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate?
The canonical SMILES for [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate is C=CC[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)CCC1C.
What is the InChIKey of [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate?
The InChIKey is NJUCXYHZTKOUCC-KKUMGRFKSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-6-10(3)14(17-11(4)15)13-9(2)7-8-12(13)16/h5,9-10,13-14H,1,6-8H2,2-4H3/t9?,10-,13-,14-/m1/s1.
What are the key properties of [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate?
[(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methyl-1-[(1S)-2-methyl-5-oxocyclopentyl]pent-4-enyl] acetate is sourced from PubChem (CID 58013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).