methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate

C13H18O3 — CID 134922314

IUPACmethyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
SMILESCC[C@]12CC(=O)C[C@@]1(C(=O)OC)CC=C2C
InChIInChI=1S/C13H18O3/c1-4-12-7-10(14)8-13(12,11(15)16-3)6-5-9(12)2/h5H,4,6-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyLSPGZLGJAHFCKO-CHWSQXEVSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate

methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate (PubChem CID 134922314) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
PubChem CID134922314
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
SMILESCC[C@]12CC(=O)C[C@@]1(C(=O)OC)CC=C2C
InChIInChI=1S/C13H18O3/c1-4-12-7-10(14)8-13(12,11(15)16-3)6-5-9(12)2/h5H,4,6-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyLSPGZLGJAHFCKO-CHWSQXEVSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate with MolForge

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
(Z)-Methyl jasmonate
CID 6430765

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate (CID 134922314) is methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate is CC[C@]12CC(=O)C[C@@]1(C(=O)OC)CC=C2C.
What is the InChIKey of methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The InChIKey is LSPGZLGJAHFCKO-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-12-7-10(14)8-13(12,11(15)16-3)6-5-9(12)2/h5H,4,6-8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-6a-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 134922314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).