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

C27H48O3 — CID 70583229

IUPAC8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESCCCCCCC(O)(CC)C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O
InChIInChI=1S/C27H48O3/c1-4-6-7-13-21-27(29,5-2)22-16-20-26-19-15-18-25(26)17-12-10-8-9-11-14-23-30-24(3)28/h15-16,19-20,25-26,29H,4-14,17-18,21-23H2,1-3H3/b20-16+/t25-,26+,27?/m0/s1
InChIKeyAZOWHMBSPSJSIL-QQFJJESSSA-N
MW420.68 g/mol
LogP7.53
Rot. Bonds18

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

8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate (PubChem CID 70583229) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate.

Molecular Properties

Compound Name8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
PubChem CID70583229
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
SMILESCCCCCCC(O)(CC)C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O
InChIInChI=1S/C27H48O3/c1-4-6-7-13-21-27(29,5-2)22-16-20-26-19-15-18-25(26)17-12-10-8-9-11-14-23-30-24(3)28/h15-16,19-20,25-26,29H,4-14,17-18,21-23H2,1-3H3/b20-16+/t25-,26+,27?/m0/s1
InChIKeyAZOWHMBSPSJSIL-QQFJJESSSA-N
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.53
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-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate with MolForge

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Related Compounds

8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70581479
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
calcium;hydride;octadecyl acetate
CID 174802798
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 54105015
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octadec-8-enyl acetate
CID 538134

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The IUPAC name of 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate (CID 70583229) is 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate.
What is the SMILES notation for 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The canonical SMILES for 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate is CCCCCCC(O)(CC)C/C=C/[C@H]1C=CC[C@@H]1CCCCCCCCOC(C)=O.
What is the InChIKey of 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
The InChIKey is AZOWHMBSPSJSIL-QQFJJESSSA-N. The full InChI is InChI=1S/C27H48O3/c1-4-6-7-13-21-27(29,5-2)22-16-20-26-19-15-18-25(26)17-12-10-8-9-11-14-23-30-24(3)28/h15-16,19-20,25-26,29H,4-14,17-18,21-23H2,1-3H3/b20-16+/t25-,26+,27?/m0/s1.
What are the key properties of 8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate?
8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate has a molecular weight of 420.68 g/mol, XLogP of 7.53, 18 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-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate is sourced from PubChem (CID 70583229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).