methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate

C17H26O5 — CID 5282975

IUPACmethyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate
SMILESCOC(=O)CCCCCCCC1C(=O)CC(O)C1/C=C/C=O
InChIInChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+
InChIKeyHJQXDNVSMCDIJM-VQHVLOKHSA-N
MW310.39 g/mol
LogP2.21
Rot. Bonds10

About methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate

methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate (PubChem CID 5282975) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate
PubChem CID5282975
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate
SMILESCOC(=O)CCCCCCCC1C(=O)CC(O)C1/C=C/C=O
InChIInChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+
InChIKeyHJQXDNVSMCDIJM-VQHVLOKHSA-N
XLogP2.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate?
The IUPAC name of methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate (CID 5282975) is methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate.
What is the SMILES notation for methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate?
The canonical SMILES for methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate is COC(=O)CCCCCCCC1C(=O)CC(O)C1/C=C/C=O.
What is the InChIKey of methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate?
The InChIKey is HJQXDNVSMCDIJM-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H26O5/c1-22-17(21)10-6-4-2-3-5-8-13-14(9-7-11-18)16(20)12-15(13)19/h7,9,11,13-14,16,20H,2-6,8,10,12H2,1H3/b9-7+.
What are the key properties of methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate?
methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate has a molecular weight of 310.39 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]octanoate is sourced from PubChem (CID 5282975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).