methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C11H14O3 — CID 134892641

IUPACmethyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@H]2[C@@H]1CC(=O)[C@H]2C
InChIInChI=1S/C11H14O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyJULXUMJVCCDKMP-KZVJFYERSA-N
MW194.23 g/mol
LogP1.19
Rot. Bonds1

About methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate

methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 134892641) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID134892641
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@H]2[C@@H]1CC(=O)[C@H]2C
InChIInChI=1S/C11H14O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyJULXUMJVCCDKMP-KZVJFYERSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.19
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

(-)-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 bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
(+)-7-Isojasmonate
CID 7251182

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 134892641) is methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate is COC(=O)[C@H]1C=C[C@H]2[C@@H]1CC(=O)[C@H]2C.
What is the InChIKey of methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is JULXUMJVCCDKMP-KZVJFYERSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-7-3-4-8(11(13)14-2)9(7)5-10(6)12/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4S,6aS)-4-methyl-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 134892641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).