7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid

C25H44O5 — CID 57055130

IUPAC7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OCCC)C(=O)O
InChIInChI=1S/C25H44O5/c1-5-7-16-24(3,4)17-11-12-20-14-15-22(26)21(20)13-9-8-10-18-25(29,23(27)28)30-19-6-2/h11-12,20-21,29H,5-10,13-19H2,1-4H3,(H,27,28)/t20-,21+,25?/m0/s1
InChIKeyCFOUWXXTCGNVBC-SXNCYPNXSA-N
MW424.62 g/mol
LogP5.89
Rot. Bonds16

About 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid

7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid (PubChem CID 57055130) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
PubChem CID57055130
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OCCC)C(=O)O
InChIInChI=1S/C25H44O5/c1-5-7-16-24(3,4)17-11-12-20-14-15-22(26)21(20)13-9-8-10-18-25(29,23(27)28)30-19-6-2/h11-12,20-21,29H,5-10,13-19H2,1-4H3,(H,27,28)/t20-,21+,25?/m0/s1
InChIKeyCFOUWXXTCGNVBC-SXNCYPNXSA-N
XLogP5.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
CID 54571925
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
CID 57171160
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
CID 54151220
methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
CID 57305704
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
CID 57311651

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid (CID 57055130) is 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid is CCCCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OCCC)C(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid?
The InChIKey is CFOUWXXTCGNVBC-SXNCYPNXSA-N. The full InChI is InChI=1S/C25H44O5/c1-5-7-16-24(3,4)17-11-12-20-14-15-22(26)21(20)13-9-8-10-18-25(29,23(27)28)30-19-6-2/h11-12,20-21,29H,5-10,13-19H2,1-4H3,(H,27,28)/t20-,21+,25?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid?
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid has a molecular weight of 424.62 g/mol, XLogP of 5.89, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid is sourced from PubChem (CID 57055130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).