5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C21H34O4 — CID 6438397

IUPAC5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC(O)/C=C/C1C(O)CC2C=C(CCCCC(=O)O)CC21
InChIInChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+
InChIKeyJANVYOZZTKSZGN-ZHACJKMWSA-N
MW350.50 g/mol
LogP4.07
Rot. Bonds11

About 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 6438397) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID6438397
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC(O)/C=C/C1C(O)CC2C=C(CCCCC(=O)O)CC21
InChIInChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+
InChIKeyJANVYOZZTKSZGN-ZHACJKMWSA-N
XLogP4.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.07
H-Bond Donors ≤ 53
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 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 6438397) is 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCCC(O)/C=C/C1C(O)CC2C=C(CCCCC(=O)O)CC21.
What is the InChIKey of 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is JANVYOZZTKSZGN-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+.
What are the key properties of 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxy-6-[(E)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 6438397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).