1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate

C25H40O5 — CID 57138544

IUPAC1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
SMILESC=CC(CCCCC[C@H]1C(=O)CC[C@@H]1C=CCCCCCC)C(=O)C(=O)OC(C)O
InChIInChI=1S/C25H40O5/c1-4-6-7-8-9-11-15-21-17-18-23(27)22(21)16-13-10-12-14-20(5-2)24(28)25(29)30-19(3)26/h5,11,15,19-22,26H,2,4,6-10,12-14,16-18H2,1,3H3/t19?,20?,21-,22+/m0/s1
InChIKeyPACPUIRFZUFQJZ-QZNJRLLKSA-N
MW420.59 g/mol
LogP5.31
Rot. Bonds16

About 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate

1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate (PubChem CID 57138544) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate.

Molecular Properties

Compound Name1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
PubChem CID57138544
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
SMILESC=CC(CCCCC[C@H]1C(=O)CC[C@@H]1C=CCCCCCC)C(=O)C(=O)OC(C)O
InChIInChI=1S/C25H40O5/c1-4-6-7-8-9-11-15-21-17-18-23(27)22(21)16-13-10-12-14-20(5-2)24(28)25(29)30-19(3)26/h5,11,15,19-22,26H,2,4,6-10,12-14,16-18H2,1,3H3/t19?,20?,21-,22+/m0/s1
InChIKeyPACPUIRFZUFQJZ-QZNJRLLKSA-N
XLogP5.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
2-[hydroxy(2-hydroxypropoxy)methyl]-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoic acid
CID 57263277
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate?
The IUPAC name of 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate (CID 57138544) is 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate.
What is the SMILES notation for 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate?
The canonical SMILES for 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate is C=CC(CCCCC[C@H]1C(=O)CC[C@@H]1C=CCCCCCC)C(=O)C(=O)OC(C)O.
What is the InChIKey of 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate?
The InChIKey is PACPUIRFZUFQJZ-QZNJRLLKSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-6-7-8-9-11-15-21-17-18-23(27)22(21)16-13-10-12-14-20(5-2)24(28)25(29)30-19(3)26/h5,11,15,19-22,26H,2,4,6-10,12-14,16-18H2,1,3H3/t19?,20?,21-,22+/m0/s1.
What are the key properties of 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate?
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate has a molecular weight of 420.59 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate is sourced from PubChem (CID 57138544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).