methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate

C13H18O4 — CID 57100467

IUPACmethyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
SMILESCOC(=O)CCC=CCCC1=C[C@@H](O)CC1=O
InChIInChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h2-3,8,11,14H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyGVYJIFGNPQVMRF-LLVKDONJSA-N
MW238.28 g/mol
LogP1.54
Rot. Bonds6

About methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate

methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate (PubChem CID 57100467) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate.

Molecular Properties

Compound Namemethyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
PubChem CID57100467
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
SMILESCOC(=O)CCC=CCCC1=C[C@@H](O)CC1=O
InChIInChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h2-3,8,11,14H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyGVYJIFGNPQVMRF-LLVKDONJSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate with MolForge

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Related Compounds

dimethyl (E)-oct-4-enedioate
CID 15585051
ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 134863248
4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
CID 12786171
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 57289547
(E)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-2-methylhept-2-enoate
CID 23167668
7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
CID 20541510
methyl (Z)-oct-4-enoate
CID 5352774
methyl 7-(5-oxo-3-triethylsilyloxycyclopenten-1-yl)hept-5-enoate
CID 70700519
methyl (4E)-octa-4,7-dienoate
CID 10986465
4-hydroxy-2-(methylsulfanylmethyl)cyclopent-2-en-1-one
CID 168967939
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate?
The IUPAC name of methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate (CID 57100467) is methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate.
What is the SMILES notation for methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate?
The canonical SMILES for methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate is COC(=O)CCC=CCCC1=C[C@@H](O)CC1=O.
What is the InChIKey of methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate?
The InChIKey is GVYJIFGNPQVMRF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h2-3,8,11,14H,4-7,9H2,1H3/t11-/m1/s1.
What are the key properties of methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate?
methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate is sourced from PubChem (CID 57100467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).