2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid

C23H38O5 — CID 54151220

IUPAC2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCC1(CCC=C[C@H]2CCC(=O)[C@@H]2CCCCCC(O)(O)C(=O)O)CCC1
InChIInChI=1S/C23H38O5/c1-2-13-22(15-8-16-22)14-7-5-9-18-11-12-20(24)19(18)10-4-3-6-17-23(27,28)21(25)26/h5,9,18-19,27-28H,2-4,6-8,10-17H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyOHWMHVHLGJMQOG-RBUKOAKNSA-N
MW394.55 g/mol
LogP4.60
Rot. Bonds13

About 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid

2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 54151220) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
PubChem CID54151220
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCC1(CCC=C[C@H]2CCC(=O)[C@@H]2CCCCCC(O)(O)C(=O)O)CCC1
InChIInChI=1S/C23H38O5/c1-2-13-22(15-8-16-22)14-7-5-9-18-11-12-20(24)19(18)10-4-3-6-17-23(27,28)21(25)26/h5,9,18-19,27-28H,2-4,6-8,10-17H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyOHWMHVHLGJMQOG-RBUKOAKNSA-N
XLogP4.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.60
H-Bond Donors ≤ 53
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'}

Analyze 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88845303
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
CID 57311651
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
CID 70597470
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid (CID 54151220) is 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid is CCCC1(CCC=C[C@H]2CCC(=O)[C@@H]2CCCCCC(O)(O)C(=O)O)CCC1.
What is the InChIKey of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is OHWMHVHLGJMQOG-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-13-22(15-8-16-22)14-7-5-9-18-11-12-20(24)19(18)10-4-3-6-17-23(27,28)21(25)26/h5,9,18-19,27-28H,2-4,6-8,10-17H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid?
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 394.55 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 54151220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).