3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid

C22H37BrO4 — CID 57112859

IUPAC3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCC(Br)C(O)(O)C(=O)O
InChIInChI=1S/C22H37BrO4/c1-4-5-15-21(2,3)16-9-13-18-12-8-11-17(18)10-6-7-14-19(23)22(26,27)20(24)25/h6-7,9,13,17-19,26-27H,4-5,8,10-12,14-16H2,1-3H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKeyFEBRYHIQBMQQNA-PAMZHZACSA-N
MW445.44 g/mol
LogP5.43
Rot. Bonds12

About 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid

3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid (PubChem CID 57112859) has the molecular formula C22H37BrO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid.

Molecular Properties

Compound Name3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid
PubChem CID57112859
Molecular FormulaC22H37BrO4
Molecular Weight445.44 g/mol
Exact Mass444.19
IUPAC Name3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid
SMILESCCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCC(Br)C(O)(O)C(=O)O
InChIInChI=1S/C22H37BrO4/c1-4-5-15-21(2,3)16-9-13-18-12-8-11-17(18)10-6-7-14-19(23)22(26,27)20(24)25/h6-7,9,13,17-19,26-27H,4-5,8,10-12,14-16H2,1-3H3,(H,24,25)/t17-,18+,19?/m0/s1
InChIKeyFEBRYHIQBMQQNA-PAMZHZACSA-N
XLogP5.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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,2S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)cyclopentyl]-3-hydroxyhept-5-enoic acid
CID 57177406
methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 154307217
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
CID 70607210
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid
CID 88840274
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
(Z)-7-[(1R,2S)-2-[(E)-8,8,8-trihydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 172859860
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
(E)-7-[2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 22093416
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 59892273
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid?
The IUPAC name of 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid (CID 57112859) is 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid.
What is the SMILES notation for 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid?
The canonical SMILES for 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid is CCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCC(Br)C(O)(O)C(=O)O.
What is the InChIKey of 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid?
The InChIKey is FEBRYHIQBMQQNA-PAMZHZACSA-N. The full InChI is InChI=1S/C22H37BrO4/c1-4-5-15-21(2,3)16-9-13-18-12-8-11-17(18)10-6-7-14-19(23)22(26,27)20(24)25/h6-7,9,13,17-19,26-27H,4-5,8,10-12,14-16H2,1-3H3,(H,24,25)/t17-,18+,19?/m0/s1.
What are the key properties of 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid?
3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid is sourced from PubChem (CID 57112859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).