7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid

C23H40O4 — CID 90672523

IUPAC7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
SMILESCCCCC(C)(C)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C)C(=O)O
InChIInChI=1S/C23H40O4/c1-5-6-16-23(3,4)21(25)15-13-18-12-14-20(24)19(18)11-9-7-8-10-17(2)22(26)27/h13,15,17-19,21,25H,5-12,14,16H2,1-4H3,(H,26,27)/b15-13+/t17?,18?,19-,21+/m1/s1
InChIKeyQIHDUYKLKYNYIR-CISIBLSHSA-N
MW380.57 g/mol
LogP5.39
Rot. Bonds13

About 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid

7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid (PubChem CID 90672523) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
PubChem CID90672523
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
SMILESCCCCC(C)(C)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C)C(=O)O
InChIInChI=1S/C23H40O4/c1-5-6-16-23(3,4)21(25)15-13-18-12-14-20(24)19(18)11-9-7-8-10-17(2)22(26)27/h13,15,17-19,21,25H,5-12,14,16H2,1-4H3,(H,26,27)/b15-13+/t17?,18?,19-,21+/m1/s1
InChIKeyQIHDUYKLKYNYIR-CISIBLSHSA-N
XLogP5.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The IUPAC name of 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid (CID 90672523) is 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid.
What is the SMILES notation for 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The canonical SMILES for 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid is CCCCC(C)(C)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCC(C)C(=O)O.
What is the InChIKey of 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
The InChIKey is QIHDUYKLKYNYIR-CISIBLSHSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-6-16-23(3,4)21(25)15-13-18-12-14-20(24)19(18)11-9-7-8-10-17(2)22(26)27/h13,15,17-19,21,25H,5-12,14,16H2,1-4H3,(H,26,27)/b15-13+/t17?,18?,19-,21+/m1/s1.
What are the key properties of 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid?
7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid has a molecular weight of 380.57 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid is sourced from PubChem (CID 90672523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).