cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate

C15H24O3 — CID 24853990

IUPACcis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C15H24O3/c1-10(2)6-5-7-11(3)12-8-9-13(16)14(12)15(17)18-4/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyXAPAGRJQASSPLP-OBJOEFQTSA-N
MW252.35 g/mol
LogP3.14
Rot. Bonds5

About cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate

cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate (PubChem CID 24853990) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
PubChem CID24853990
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namecis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@H]1[C@@H](C)CCC=C(C)C
InChIInChI=1S/C15H24O3/c1-10(2)6-5-7-11(3)12-8-9-13(16)14(12)15(17)18-4/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyXAPAGRJQASSPLP-OBJOEFQTSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
Oxopentenyl-cyclopentane-octanoic acid
CID 126961123
6-{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}hexanoate
CID 129900417

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate (CID 24853990) is cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@H]1[C@@H](C)CCC=C(C)C.
What is the InChIKey of cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is XAPAGRJQASSPLP-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)6-5-7-11(3)12-8-9-13(16)14(12)15(17)18-4/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12-,14-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 24853990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).