methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate

C16H24O3 — CID 101083438

IUPACmethyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/C=O
InChIInChI=1S/C16H24O3/c1-19-16(18)12-5-3-2-4-8-14-9-6-10-15(14)11-7-13-17/h2,4,7,11,13-15H,3,5-6,8-10,12H2,1H3/b4-2-,11-7+/t14-,15-/m0/s1
InChIKeyZQYSNYCNWKALJS-KNBULFOSSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds8

About methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 101083438) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID101083438
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/C=O
InChIInChI=1S/C16H24O3/c1-19-16(18)12-5-3-2-4-8-14-9-6-10-15(14)11-7-13-17/h2,4,7,11,13-15H,3,5-6,8-10,12H2,1H3/b4-2-,11-7+/t14-,15-/m0/s1
InChIKeyZQYSNYCNWKALJS-KNBULFOSSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
CID 57105862
methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
CID 54215965
methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl (E)-10-oxodec-8-enoate
CID 5362752
(Z)-7-[(1R,2S)-2-[(E)-8,8,8-trihydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 172859860
4-[[(Z)-7-[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoyl]amino]butanoic acid
CID 153363841
(E)-7-[2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 22093416
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 59892273
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate (CID 101083438) is methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1CCC[C@H]1/C=C/C=O.
What is the InChIKey of methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is ZQYSNYCNWKALJS-KNBULFOSSA-N. The full InChI is InChI=1S/C16H24O3/c1-19-16(18)12-5-3-2-4-8-14-9-6-10-15(14)11-7-13-17/h2,4,7,11,13-15H,3,5-6,8-10,12H2,1H3/b4-2-,11-7+/t14-,15-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 101083438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).