3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid

C27H46O5 — CID 70432494

IUPAC3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid
SMILESCCCCCCC(C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCCC)CC(=O)O
InChIInChI=1S/C27H46O5/c1-4-6-8-9-13-21(19-26(30)31)14-10-11-15-22-23(25(29)20-24(22)28)16-12-18-27(3,32)17-7-5-2/h10-12,16,21-23,25,29,32H,4-9,13-15,17-20H2,1-3H3,(H,30,31)/b11-10-,16-12+/t21?,22-,23-,25-,27?/m1/s1
InChIKeyJYMPEJBXITWXTM-HWAWIGQKSA-N
MW450.66 g/mol
LogP5.84
Rot. Bonds17

About 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid

3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid (PubChem CID 70432494) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid.

Molecular Properties

Compound Name3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid
PubChem CID70432494
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid
SMILESCCCCCCC(C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCCC)CC(=O)O
InChIInChI=1S/C27H46O5/c1-4-6-8-9-13-21(19-26(30)31)14-10-11-15-22-23(25(29)20-24(22)28)16-12-18-27(3,32)17-7-5-2/h10-12,16,21-23,25,29,32H,4-9,13-15,17-20H2,1-3H3,(H,30,31)/b11-10-,16-12+/t21?,22-,23-,25-,27?/m1/s1
InChIKeyJYMPEJBXITWXTM-HWAWIGQKSA-N
XLogP5.84
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid?
The IUPAC name of 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid (CID 70432494) is 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid.
What is the SMILES notation for 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid?
The canonical SMILES for 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid is CCCCCCC(C/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid?
The InChIKey is JYMPEJBXITWXTM-HWAWIGQKSA-N. The full InChI is InChI=1S/C27H46O5/c1-4-6-8-9-13-21(19-26(30)31)14-10-11-15-22-23(25(29)20-24(22)28)16-12-18-27(3,32)17-7-5-2/h10-12,16,21-23,25,29,32H,4-9,13-15,17-20H2,1-3H3,(H,30,31)/b11-10-,16-12+/t21?,22-,23-,25-,27?/m1/s1.
What are the key properties of 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid?
3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid has a molecular weight of 450.66 g/mol, XLogP of 5.84, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]but-2-enyl]nonanoic acid is sourced from PubChem (CID 70432494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).