(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid

C28H50O4 — CID 101340359

IUPAC(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
SMILESCCCCCCCCCCCCCCCC/C=C\CC/C=C\CC[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C28H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(28(30)31)32-26(2)29/h18-19,22-23,27H,3-17,20-21,24-25H2,1-2H3,(H,30,31)/b19-18-,23-22-/t27-/m0/s1
InChIKeyFJXPTWISRFYGLY-ZRJPEBHNSA-N
MW450.70 g/mol
LogP8.55
Rot. Bonds23

About (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid

(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid (PubChem CID 101340359) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid.

Molecular Properties

Compound Name(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
PubChem CID101340359
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
SMILESCCCCCCCCCCCCCCCC/C=C\CC/C=C\CC[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C28H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(28(30)31)32-26(2)29/h18-19,22-23,27H,3-17,20-21,24-25H2,1-2H3,(H,30,31)/b19-18-,23-22-/t27-/m0/s1
InChIKeyFJXPTWISRFYGLY-ZRJPEBHNSA-N
XLogP8.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.55
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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Related Compounds

2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
CID 173127427
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid?
The IUPAC name of (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid (CID 101340359) is (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid.
What is the SMILES notation for (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid?
The canonical SMILES for (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid is CCCCCCCCCCCCCCCC/C=C\CC/C=C\CC[C@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid?
The InChIKey is FJXPTWISRFYGLY-ZRJPEBHNSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(28(30)31)32-26(2)29/h18-19,22-23,27H,3-17,20-21,24-25H2,1-2H3,(H,30,31)/b19-18-,23-22-/t27-/m0/s1.
What are the key properties of (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid?
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid has a molecular weight of 450.70 g/mol, XLogP of 8.55, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid is sourced from PubChem (CID 101340359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).