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

C19H28O4 — CID 163005404

IUPACmethyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-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-/m0/s1
InChIKeyCSKWXYDNGLJFQE-IBLKYEQISA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds10

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

methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (PubChem CID 163005404) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
PubChem CID163005404
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-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-/m0/s1
InChIKeyCSKWXYDNGLJFQE-IBLKYEQISA-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'}

Analyze methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate with MolForge

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Related Compounds

8-[(1R,5E)-1-hydroxy-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoic acid
CID 162917552
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 135009408
methyl (E,7Z)-7-[2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 10249698
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl dodeca-6,9-dienoate
CID 123311078
methyl (E)-7-[(2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162887241

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (CID 163005404) is methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-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-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The InChIKey is CSKWXYDNGLJFQE-IBLKYEQISA-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-/m0/s1.
What are the key properties of methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-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-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 163005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).