methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate

C19H32O3 — CID 14037073

IUPACmethyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,16-17H,3,5-7,9-15H2,1-2H3/b8-4-/t16-,17-/m0/s1
InChIKeyXOZWUZWSKNEMSR-IYZIGIFBSA-N
MW308.46 g/mol
LogP4.84
Rot. Bonds11

About methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate

methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate (PubChem CID 14037073) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
PubChem CID14037073
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,16-17H,3,5-7,9-15H2,1-2H3/b8-4-/t16-,17-/m0/s1
InChIKeyXOZWUZWSKNEMSR-IYZIGIFBSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The IUPAC name of methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate (CID 14037073) is methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate.
What is the SMILES notation for methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The canonical SMILES for methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The InChIKey is XOZWUZWSKNEMSR-IYZIGIFBSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,16-17H,3,5-7,9-15H2,1-2H3/b8-4-/t16-,17-/m0/s1.
What are the key properties of methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate has a molecular weight of 308.46 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate is sourced from PubChem (CID 14037073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).