7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid

C23H36O4 — CID 70612680

IUPAC7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)CC1C=CCCC1
InChIInChI=1S/C23H36O4/c1-23(27,17-18-9-5-4-6-10-18)16-15-19-13-14-21(24)20(19)11-7-2-3-8-12-22(25)26/h5,9,15-16,18-20,27H,2-4,6-8,10-14,17H2,1H3,(H,25,26)/b16-15+/t18?,19-,20-,23?/m1/s1
InChIKeyKZANXSRQOZPGHP-XVQQEEKPSA-N
MW376.54 g/mol
LogP5.06
Rot. Bonds11

About 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70612680) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70612680
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)CC1C=CCCC1
InChIInChI=1S/C23H36O4/c1-23(27,17-18-9-5-4-6-10-18)16-15-19-13-14-21(24)20(19)11-7-2-3-8-12-22(25)26/h5,9,15-16,18-20,27H,2-4,6-8,10-14,17H2,1H3,(H,25,26)/b16-15+/t18?,19-,20-,23?/m1/s1
InChIKeyKZANXSRQOZPGHP-XVQQEEKPSA-N
XLogP5.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.06
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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Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-[(E)-4-cyclohex-3-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70613024
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
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
methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
CID 21423427
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 73454004
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 70612680) is 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid is CC(O)(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)CC1C=CCCC1.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is KZANXSRQOZPGHP-XVQQEEKPSA-N. The full InChI is InChI=1S/C23H36O4/c1-23(27,17-18-9-5-4-6-10-18)16-15-19-13-14-21(24)20(19)11-7-2-3-8-12-22(25)26/h5,9,15-16,18-20,27H,2-4,6-8,10-14,17H2,1H3,(H,25,26)/b16-15+/t18?,19-,20-,23?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 376.54 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70612680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).