6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid

C22H32O4 — CID 57322677

IUPAC6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid
SMILESCCCCC1(C(O)C=C[C@H]2C=CC(=O)[C@@H]2C=CCCCC(=O)O)CCC1
InChIInChI=1S/C22H32O4/c1-2-3-14-22(15-7-16-22)20(24)13-11-17-10-12-19(23)18(17)8-5-4-6-9-21(25)26/h5,8,10-13,17-18,20,24H,2-4,6-7,9,14-16H2,1H3,(H,25,26)/t17-,18-,20?/m1/s1
InChIKeyBFVHPCSWLLSNRA-KUBVQFIISA-N
MW360.49 g/mol
LogP4.45
Rot. Bonds11

About 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid

6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid (PubChem CID 57322677) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid
PubChem CID57322677
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid
SMILESCCCCC1(C(O)C=C[C@H]2C=CC(=O)[C@@H]2C=CCCCC(=O)O)CCC1
InChIInChI=1S/C22H32O4/c1-2-3-14-22(15-7-16-22)20(24)13-11-17-10-12-19(23)18(17)8-5-4-6-9-21(25)26/h5,8,10-13,17-18,20,24H,2-4,6-7,9,14-16H2,1H3,(H,25,26)/t17-,18-,20?/m1/s1
InChIKeyBFVHPCSWLLSNRA-KUBVQFIISA-N
XLogP4.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
7-hydroxy-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70405941
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062
(Z)-7-[(1R,2R,3R)-2-[(E)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(carbamothioylhydrazinylidene)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 88793451
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
1-(1-butylcyclobutyl)-3-iodoprop-2-en-1-ol
CID 54306538

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid?
The IUPAC name of 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid (CID 57322677) is 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid.
What is the SMILES notation for 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid?
The canonical SMILES for 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid is CCCCC1(C(O)C=C[C@H]2C=CC(=O)[C@@H]2C=CCCCC(=O)O)CCC1.
What is the InChIKey of 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid?
The InChIKey is BFVHPCSWLLSNRA-KUBVQFIISA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-14-22(15-7-16-22)20(24)13-11-17-10-12-19(23)18(17)8-5-4-6-9-21(25)26/h5,8,10-13,17-18,20,24H,2-4,6-7,9,14-16H2,1H3,(H,25,26)/t17-,18-,20?/m1/s1.
What are the key properties of 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid?
6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid is sourced from PubChem (CID 57322677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).