8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate

C25H42O3 — CID 70582420

IUPAC8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESC=CC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)CCCC
InChIInChI=1S/C25H42O3/c1-4-6-19-25(27,5-2)20-14-18-24-17-13-16-23(24)15-11-9-7-8-10-12-21-28-22(3)26/h5,13-14,17-18,23-24,27H,2,4,6-12,15-16,19-21H2,1,3H3/b18-14+/t23-,24+,25?/m0/s1
InChIKeyPNOOCNCDERZIDO-JIZAKHHASA-N
MW390.61 g/mol
LogP6.53
Rot. Bonds16

About 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate

8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate (PubChem CID 70582420) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate.

Molecular Properties

Compound Name8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
PubChem CID70582420
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESC=CC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)CCCC
InChIInChI=1S/C25H42O3/c1-4-6-19-25(27,5-2)20-14-18-24-17-13-16-23(24)15-11-9-7-8-10-12-21-28-22(3)26/h5,13-14,17-18,23-24,27H,2,4,6-12,15-16,19-21H2,1,3H3/b18-14+/t23-,24+,25?/m0/s1
InChIKeyPNOOCNCDERZIDO-JIZAKHHASA-N
XLogP6.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate with MolForge

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Related Compounds

8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70583229
8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70581479
2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 54105015
[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
CID 57000901
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
ethene;nonyl acetate
CID 170451195
7-[(1S,2S,3R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-3-hydroxycyclopentyl]-3-hydroxyheptanoic acid
CID 57302471
5-(5,6-dimethylcyclohex-3-en-1-yl)pentyl prop-2-enoate
CID 123619501
calcium;hydride;octadecyl acetate
CID 174802798
(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57031114

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The IUPAC name of 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate (CID 70582420) is 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate.
What is the SMILES notation for 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The canonical SMILES for 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate is C=CC(O)(C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O)CCCC.
What is the InChIKey of 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The InChIKey is PNOOCNCDERZIDO-JIZAKHHASA-N. The full InChI is InChI=1S/C25H42O3/c1-4-6-19-25(27,5-2)20-14-18-24-17-13-16-23(24)15-11-9-7-8-10-12-21-28-22(3)26/h5,13-14,17-18,23-24,27H,2,4,6-12,15-16,19-21H2,1,3H3/b18-14+/t23-,24+,25?/m0/s1.
What are the key properties of 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate has a molecular weight of 390.61 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate is sourced from PubChem (CID 70582420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).