(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid

C26H48O4 — CID 67855755

IUPAC(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid
SMILESCCCCCCCCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-25(27)28)30-26-20-17-18-23-29-26/h14-15,24,26H,2-13,16-23H2,1H3,(H,27,28)/b15-14-/t24?,26-/m1/s1
InChIKeyUWAAVRCBOVNSDS-OFZBHIGNSA-N
MW424.67 g/mol
LogP7.80
Rot. Bonds20

About (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid

(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid (PubChem CID 67855755) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid
PubChem CID67855755
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid
SMILESCCCCCCCCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-25(27)28)30-26-20-17-18-23-29-26/h14-15,24,26H,2-13,16-23H2,1H3,(H,27,28)/b15-14-/t24?,26-/m1/s1
InChIKeyUWAAVRCBOVNSDS-OFZBHIGNSA-N
XLogP7.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.80
H-Bond Donors ≤ 51
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 (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid?
The IUPAC name of (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid (CID 67855755) is (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid.
What is the SMILES notation for (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid?
The canonical SMILES for (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid is CCCCCCCCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid?
The InChIKey is UWAAVRCBOVNSDS-OFZBHIGNSA-N. The full InChI is InChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-25(27)28)30-26-20-17-18-23-29-26/h14-15,24,26H,2-13,16-23H2,1H3,(H,27,28)/b15-14-/t24?,26-/m1/s1.
What are the key properties of (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid?
(Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid has a molecular weight of 424.67 g/mol, XLogP of 7.80, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2R)-oxan-2-yl]oxyhenicos-7-enoic acid is sourced from PubChem (CID 67855755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).