methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate

C23H36O5 — CID 90470265

IUPACmethyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)OC)C(=O)CC1)OC(C)=O
InChIInChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14,16,20H,4-13,15,17H2,1-3H3/b16-14+/t20-/m0/s1
InChIKeyILRVEIFQAGGFJP-VISDOYDDSA-N
MW392.54 g/mol
LogP5.23
Rot. Bonds14

About methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 90470265) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
PubChem CID90470265
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)OC)C(=O)CC1)OC(C)=O
InChIInChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14,16,20H,4-13,15,17H2,1-3H3/b16-14+/t20-/m0/s1
InChIKeyILRVEIFQAGGFJP-VISDOYDDSA-N
XLogP5.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate with MolForge

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Related Compounds

trimethylsilyl 7-[5-oxo-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 5352365
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
CID 56958097
CID 6329892
CID 6329892
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 612546
trimethylsilyl 7-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
CID 177404290
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate
CID 90475554
trimethylsilyl (Z)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
CID 21160102
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
trimethylsilyl 7-[5-ethoxyimino-2-(3-trimethylsilyloxyoct-1-enyl)cyclopenten-1-yl]heptanoate
CID 635451
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate (CID 90470265) is methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate is CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)OC)C(=O)CC1)OC(C)=O.
What is the InChIKey of methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is ILRVEIFQAGGFJP-VISDOYDDSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h14,16,20H,4-13,15,17H2,1-3H3/b16-14+/t20-/m0/s1.
What are the key properties of methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 392.54 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 90470265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).