methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

C16H24O4 — CID 70620987

IUPACmethyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C=C[C@@H]1/C=C/CO
InChIInChI=1S/C16H24O4/c1-20-16(19)9-5-3-2-4-8-14-13(7-6-12-17)10-11-15(14)18/h6-7,10-11,13-14,17H,2-5,8-9,12H2,1H3/b7-6+/t13-,14+/m0/s1
InChIKeyHJFXONGIFCRPOE-HYLRALAJSA-N
MW280.36 g/mol
LogP2.42
Rot. Bonds9

About methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 70620987) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID70620987
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C=C[C@@H]1/C=C/CO
InChIInChI=1S/C16H24O4/c1-20-16(19)9-5-3-2-4-8-14-13(7-6-12-17)10-11-15(14)18/h6-7,10-11,13-14,17H,2-5,8-9,12H2,1H3/b7-6+/t13-,14+/m0/s1
InChIKeyHJFXONGIFCRPOE-HYLRALAJSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate
CID 169494229
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
CID 90659869
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate (CID 70620987) is methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C=C[C@@H]1/C=C/CO.
What is the InChIKey of methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is HJFXONGIFCRPOE-HYLRALAJSA-N. The full InChI is InChI=1S/C16H24O4/c1-20-16(19)9-5-3-2-4-8-14-13(7-6-12-17)10-11-15(14)18/h6-7,10-11,13-14,17H,2-5,8-9,12H2,1H3/b7-6+/t13-,14+/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate?
methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 280.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 70620987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).