(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid

C22H34O5 — CID 166639908

IUPAC(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/C[C@@H]1C(=O)CC(=O)[C@@H]1CC[C@@H](O)CC1CCCCC1
InChIInChI=1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/b6-1+/t17-,18+,19-/m1/s1
InChIKeyPIPQNTASWLMKSF-IDQRICLVSA-N
MW378.51 g/mol
LogP4.07
Rot. Bonds11

About (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid

(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid (PubChem CID 166639908) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
PubChem CID166639908
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/C[C@@H]1C(=O)CC(=O)[C@@H]1CC[C@@H](O)CC1CCCCC1
InChIInChI=1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/b6-1+/t17-,18+,19-/m1/s1
InChIKeyPIPQNTASWLMKSF-IDQRICLVSA-N
XLogP4.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479446
7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 95065586
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
(E)-7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]hept-5-enoic acid
CID 12773649
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70590322

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid (CID 166639908) is (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/C[C@@H]1C(=O)CC(=O)[C@@H]1CC[C@@H](O)CC1CCCCC1.
What is the InChIKey of (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The InChIKey is PIPQNTASWLMKSF-IDQRICLVSA-N. The full InChI is InChI=1S/C22H34O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,6,16-19,23H,2-5,7-15H2,(H,26,27)/b6-1+/t17-,18+,19-/m1/s1.
What are the key properties of (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 166639908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).