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

C20H36O4 — CID 67855775

IUPAC(Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid
SMILESCCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-18(15-16-19(21)22)24-20-14-11-12-17-23-20/h8-9,18,20H,2-7,10-17H2,1H3,(H,21,22)/b9-8-/t18?,20-/m1/s1
InChIKeyJJAKXERQZYSNNG-MDIADAJASA-N
MW340.50 g/mol
LogP5.46
Rot. Bonds14

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

(Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid (PubChem CID 67855775) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid
PubChem CID67855775
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid
SMILESCCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-18(15-16-19(21)22)24-20-14-11-12-17-23-20/h8-9,18,20H,2-7,10-17H2,1H3,(H,21,22)/b9-8-/t18?,20-/m1/s1
InChIKeyJJAKXERQZYSNNG-MDIADAJASA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.46
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]oxypentadec-7-enoic acid?
The IUPAC name of (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid (CID 67855775) is (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid.
What is the SMILES notation for (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid?
The canonical SMILES for (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid is CCCCCCC/C=C\CCC(CCC(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid?
The InChIKey is JJAKXERQZYSNNG-MDIADAJASA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-13-18(15-16-19(21)22)24-20-14-11-12-17-23-20/h8-9,18,20H,2-7,10-17H2,1H3,(H,21,22)/b9-8-/t18?,20-/m1/s1.
What are the key properties of (Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid?
(Z)-4-[(2R)-oxan-2-yl]oxypentadec-7-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.46, 14 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]oxypentadec-7-enoic acid is sourced from PubChem (CID 67855775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).