7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid

C28H46O5 — CID 54483661

IUPAC7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
SMILESCC(C)=CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C28H46O5/c1-22(2)14-8-5-3-4-6-9-15-23-19-20-25(29)24(23)16-10-7-11-17-26(28(30)31)33-27-18-12-13-21-32-27/h14,17,23-24,27H,3-13,15-16,18-21H2,1-2H3,(H,30,31)/t23-,24+,27?/m0/s1
InChIKeyXQUDDTSABRAQDK-RWIDKHAYSA-N
MW462.67 g/mol
LogP7.35
Rot. Bonds16

About 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid

7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid (PubChem CID 54483661) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
PubChem CID54483661
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
SMILESCC(C)=CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C28H46O5/c1-22(2)14-8-5-3-4-6-9-15-23-19-20-25(29)24(23)16-10-7-11-17-26(28(30)31)33-27-18-12-13-21-32-27/h14,17,23-24,27H,3-13,15-16,18-21H2,1-2H3,(H,30,31)/t23-,24+,27?/m0/s1
InChIKeyXQUDDTSABRAQDK-RWIDKHAYSA-N
XLogP7.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid
CID 57224512
4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
CID 54243335
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
CID 22812197
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 22799118
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
CID 54531864
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid (CID 54483661) is 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid is CC(C)=CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCC=C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
The InChIKey is XQUDDTSABRAQDK-RWIDKHAYSA-N. The full InChI is InChI=1S/C28H46O5/c1-22(2)14-8-5-3-4-6-9-15-23-19-20-25(29)24(23)16-10-7-11-17-26(28(30)31)33-27-18-12-13-21-32-27/h14,17,23-24,27H,3-13,15-16,18-21H2,1-2H3,(H,30,31)/t23-,24+,27?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid?
7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid has a molecular weight of 462.67 g/mol, XLogP of 7.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid is sourced from PubChem (CID 54483661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).