methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate

C14H22O3 — CID 57105862

IUPACmethyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1CCC[C@H]1C=O
InChIInChI=1S/C14H22O3/c1-17-14(16)10-5-3-2-4-7-12-8-6-9-13(12)11-15/h2,4,11-13H,3,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyXIKMUGZIPZHZLS-OLZOCXBDSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds7

About methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate

methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate (PubChem CID 57105862) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
PubChem CID57105862
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1CCC[C@H]1C=O
InChIInChI=1S/C14H22O3/c1-17-14(16)10-5-3-2-4-7-12-8-6-9-13(12)11-15/h2,4,11-13H,3,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyXIKMUGZIPZHZLS-OLZOCXBDSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
CID 54215965
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
CID 86743981
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
methyl undeca-5,9-dienoate
CID 57288687
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate (CID 57105862) is methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1CCC[C@H]1C=O.
What is the InChIKey of methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate?
The InChIKey is XIKMUGZIPZHZLS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22O3/c1-17-14(16)10-5-3-2-4-7-12-8-6-9-13(12)11-15/h2,4,11-13H,3,5-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate?
methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 57105862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).