(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid

C22H30O4 — CID 131840758

IUPAC(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19+,20-/m1/s1
InChIKeyBMQKFEYQTUWADQ-SKHLYVJOSA-N
MW358.48 g/mol
LogP4.39
Rot. Bonds12

About (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid

(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid (PubChem CID 131840758) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid
PubChem CID131840758
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19+,20-/m1/s1
InChIKeyBMQKFEYQTUWADQ-SKHLYVJOSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid (CID 131840758) is (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid is CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid?
The InChIKey is BMQKFEYQTUWADQ-SKHLYVJOSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19+,20-/m1/s1.
What are the key properties of (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid?
(Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R)-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid is sourced from PubChem (CID 131840758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).