(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid

C21H36O5 — CID 18648359

IUPAC(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
SMILESCCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC/C=C/CC(=O)O
InChIInChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h6,8,16-17,19,23,26H,3-5,7,9-15H2,1-2H3,(H,24,25)/b8-6+/t16-,17-,19-,21?/m1/s1
InChIKeyUYIHWBOJDZVQQX-VVHNDHMQSA-N
MW368.51 g/mol
LogP3.87
Rot. Bonds13

About (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid

(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid (PubChem CID 18648359) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
PubChem CID18648359
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
SMILESCCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC/C=C/CC(=O)O
InChIInChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h6,8,16-17,19,23,26H,3-5,7,9-15H2,1-2H3,(H,24,25)/b8-6+/t16-,17-,19-,21?/m1/s1
InChIKeyUYIHWBOJDZVQQX-VVHNDHMQSA-N
XLogP3.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.87
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 (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
CID 70596450
(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
CID 70593490
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
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
CID 70553290
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid (CID 18648359) is (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid is CCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC/C=C/CC(=O)O.
What is the InChIKey of (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid?
The InChIKey is UYIHWBOJDZVQQX-VVHNDHMQSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h6,8,16-17,19,23,26H,3-5,7,9-15H2,1-2H3,(H,24,25)/b8-6+/t16-,17-,19-,21?/m1/s1.
What are the key properties of (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid?
(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid is sourced from PubChem (CID 18648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).