methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate

C21H34O4 — CID 10383254

IUPACmethyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/b15-14+/t17-,18-,19+/m0/s1
InChIKeyYONPRDDZQUMLTM-OVCZXLLISA-N
MW350.50 g/mol
LogP4.37
Rot. Bonds13

About methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate

methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate (PubChem CID 10383254) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
PubChem CID10383254
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/b15-14+/t17-,18-,19+/m0/s1
InChIKeyYONPRDDZQUMLTM-OVCZXLLISA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.37
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 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
CID 11152382
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
CID 157004197
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56617009
(2E,5Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 70479717
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156963889
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
CID 157006068
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate?
The IUPAC name of methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate (CID 10383254) is methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate?
The InChIKey is YONPRDDZQUMLTM-OVCZXLLISA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-7-11-18(22)14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)25-2/h13-19,22H,3-12H2,1-2H3/b15-14+/t17-,18-,19+/m0/s1.
What are the key properties of methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate?
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate has a molecular weight of 350.50 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate is sourced from PubChem (CID 10383254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).