4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one

C24H44O2 — CID 57311203

IUPAC4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one
SMILESC=CC(CCCC[C@H]1CCC[C@@H]1CCCCCCCC)C(=O)C(C)OC
InChIInChI=1S/C24H44O2/c1-5-7-8-9-10-11-16-22-18-14-19-23(22)17-13-12-15-21(6-2)24(25)20(3)26-4/h6,20-23H,2,5,7-19H2,1,3-4H3/t20?,21?,22-,23-/m0/s1
InChIKeySBZATPRPNWUYGM-BBITVKMKSA-N
MW364.61 g/mol
LogP7.12
Rot. Bonds16

About 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one

4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one (PubChem CID 57311203) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one.

Molecular Properties

Compound Name4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one
PubChem CID57311203
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one
SMILESC=CC(CCCC[C@H]1CCC[C@@H]1CCCCCCCC)C(=O)C(C)OC
InChIInChI=1S/C24H44O2/c1-5-7-8-9-10-11-16-22-18-14-19-23(22)17-13-12-15-21(6-2)24(25)20(3)26-4/h6,20-23H,2,5,7-19H2,1,3-4H3/t20?,21?,22-,23-/m0/s1
InChIKeySBZATPRPNWUYGM-BBITVKMKSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R)-2-(5-ethoxypent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
CID 53724250
1-hydroxy-8-[(1S,2S)-2-oct-1-enylcyclopentyl]octan-2-one
CID 53850567
trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one
CID 54038278
methyl 7-[(1R,2R)-2-(6-methoxy-4,4-dimethylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
CID 54088899
methyl 7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
CID 54189439
1-(3,4-Dimethyloxolan-2-yl)dodec-11-en-3-one
CID 59419980
4-Ethyl-1-methoxy-1-(2-methylcyclopentyl)octan-2-one
CID 67421039
methyl 7-[2-oxo-5-[(E)-2-tributylstannylethenyl]cyclopentyl]heptanoate
CID 70006200
trans-7-[2-Oxo-5-(2-tributylstannanyl-vinyl)-cyclopentyl)-heptanoic acid methyl ester
CID 70006201
methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate
CID 70006779
Methyl 7-[2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate
CID 70006780
8-[(1S,2S)-2-(4-ethenyloct-1-enyl)cyclopentyl]-1,3-dihydroxyoctan-2-one
CID 70546087

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one?
The IUPAC name of 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one (CID 57311203) is 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one.
What is the SMILES notation for 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one?
The canonical SMILES for 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one is C=CC(CCCC[C@H]1CCC[C@@H]1CCCCCCCC)C(=O)C(C)OC.
What is the InChIKey of 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one?
The InChIKey is SBZATPRPNWUYGM-BBITVKMKSA-N. The full InChI is InChI=1S/C24H44O2/c1-5-7-8-9-10-11-16-22-18-14-19-23(22)17-13-12-15-21(6-2)24(25)20(3)26-4/h6,20-23H,2,5,7-19H2,1,3-4H3/t20?,21?,22-,23-/m0/s1.
What are the key properties of 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one?
4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one has a molecular weight of 364.61 g/mol, XLogP of 7.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methoxy-8-[(1S,2S)-2-octylcyclopentyl]octan-3-one is sourced from PubChem (CID 57311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).