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

C19H28O4 — CID 163005405

IUPACmethyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/C=C1/C(=O)C=C[C@]1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,11,13,15,22H,3,5-7,9-10,12,14H2,1-2H3/b8-4+,16-11-/t19-/m1/s1
InChIKeyCSKWXYDNGLJFQE-UZTYHJDCSA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds10

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

methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (PubChem CID 163005405) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
PubChem CID163005405
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/C=C1/C(=O)C=C[C@]1(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,11,13,15,22H,3,5-7,9-10,12,14H2,1-2H3/b8-4+,16-11-/t19-/m1/s1
InChIKeyCSKWXYDNGLJFQE-UZTYHJDCSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (CID 163005405) is methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate is CC/C=C/C=C1/C(=O)C=C[C@]1(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The InChIKey is CSKWXYDNGLJFQE-UZTYHJDCSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,11,13,15,22H,3,5-7,9-10,12,14H2,1-2H3/b8-4+,16-11-/t19-/m1/s1.
What are the key properties of methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate has a molecular weight of 320.43 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 163005405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).