methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

C19H30O4 — CID 162940748

IUPACmethyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@]1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,13,15-16,22H,3,5-7,9-12,14H2,1-2H3/b8-4-/t16-,19-/m0/s1
InChIKeyNHRZOIUPJOLXKH-IZRVQTEUSA-N
MW322.45 g/mol
LogP3.73
Rot. Bonds11

About methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (PubChem CID 162940748) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID162940748
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@]1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,13,15-16,22H,3,5-7,9-12,14H2,1-2H3/b8-4-/t16-,19-/m0/s1
InChIKeyNHRZOIUPJOLXKH-IZRVQTEUSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (CID 162940748) is methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is CC/C=C\C[C@H]1C(=O)C=C[C@@]1(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The InChIKey is NHRZOIUPJOLXKH-IZRVQTEUSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,13,15-16,22H,3,5-7,9-12,14H2,1-2H3/b8-4-/t16-,19-/m0/s1.
What are the key properties of methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate has a molecular weight of 322.45 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,5R)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 162940748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).