ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate

C22H34O4 — CID 21312602

IUPACethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
SMILESCCCCC(O)/C=C/C1CCC(=O)C1CC#CCCCCC(=O)OCC
InChIInChI=1S/C22H34O4/c1-3-5-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-6-8-10-13-22(25)26-4-2/h14,16,18-20,23H,3-6,8,10-13,15,17H2,1-2H3/b16-14+
InChIKeyFGRUEVPNMPYTTF-JQIJEIRASA-N
MW362.51 g/mol
LogP4.21
Rot. Bonds11

About ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate

ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate (PubChem CID 21312602) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate.

Molecular Properties

Compound Nameethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
PubChem CID21312602
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
SMILESCCCCC(O)/C=C/C1CCC(=O)C1CC#CCCCCC(=O)OCC
InChIInChI=1S/C22H34O4/c1-3-5-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-6-8-10-13-22(25)26-4-2/h14,16,18-20,23H,3-6,8,10-13,15,17H2,1-2H3/b16-14+
InChIKeyFGRUEVPNMPYTTF-JQIJEIRASA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate with MolForge

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Related Compounds

8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
CID 57255641
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
CID 57257405
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate?
The IUPAC name of ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate (CID 21312602) is ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate.
What is the SMILES notation for ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate?
The canonical SMILES for ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate is CCCCC(O)/C=C/C1CCC(=O)C1CC#CCCCCC(=O)OCC.
What is the InChIKey of ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate?
The InChIKey is FGRUEVPNMPYTTF-JQIJEIRASA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-6-8-10-13-22(25)26-4-2/h14,16,18-20,23H,3-6,8,10-13,15,17H2,1-2H3/b16-14+.
What are the key properties of ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate?
ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate has a molecular weight of 362.51 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate is sourced from PubChem (CID 21312602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).