methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate

C19H30O4 — CID 162964301

IUPACmethyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate
SMILESC/C=C/[C@@H](O)C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15-17,20H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,16+,17-/m0/s1
InChIKeyIXFHTAICVWTTRD-CNVMGQFASA-N
MW322.45 g/mol
LogP3.59
Rot. Bonds11

About methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate

methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate (PubChem CID 162964301) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate
PubChem CID162964301
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate
SMILESC/C=C/[C@@H](O)C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15-17,20H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,16+,17-/m0/s1
InChIKeyIXFHTAICVWTTRD-CNVMGQFASA-N
XLogP3.59
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 ≤ 53.59
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'}

Analyze methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate with MolForge

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Related Compounds

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CID 5280723
Pga1
CID 5281912
Pga2
CID 5280880
Gemeprost
CID 5282237
Limaprost
CID 6438378
Pgj2
CID 5280884
(11alpha,13E)-11-Hydroxy-9,15-dioxoprost-13-en-1-oic acid
CID 5280710
12-Oxo-phytodienoic acid
CID 5280411
11-Deoxy-PGE1
CID 5283055
Pgd1
CID 5280936
8-iso-PGA1
CID 6473771
9s,13r-12-Oxophytodienoic Acid
CID 14037063

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate (CID 162964301) is methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate is C/C=C/[C@@H](O)C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate?
The InChIKey is IXFHTAICVWTTRD-CNVMGQFASA-N. The full InChI is InChI=1S/C19H30O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15-17,20H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,16+,17-/m0/s1.
What are the key properties of methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate has a molecular weight of 322.45 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,5S)-5-[(E,2S)-2-hydroxypent-3-enyl]-4-oxocyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 162964301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).