[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate

C31H56O4 — CID 164507495

IUPAC[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(CO)OC(C)=O
InChIInChI=1S/C31H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-29-31(28-32)35-30(2)33/h9-10,12-13,15-16,31-32H,3-8,11,14,17-29H2,1-2H3/b10-9-,13-12-,16-15-
InChIKeyZUBWAFZQXWORGJ-YOILPLPUSA-N
MW492.79 g/mol
LogP8.64
Rot. Bonds26

About [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate (PubChem CID 164507495) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
PubChem CID164507495
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(CO)OC(C)=O
InChIInChI=1S/C31H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-29-31(28-32)35-30(2)33/h9-10,12-13,15-16,31-32H,3-8,11,14,17-29H2,1-2H3/b10-9-,13-12-,16-15-
InChIKeyZUBWAFZQXWORGJ-YOILPLPUSA-N
XLogP8.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate with MolForge

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Related Compounds

(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464
(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate
CID 173327696
(1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 164504764
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
[1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 164505576
[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
CID 159788642
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 166008861
[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 24741444
3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
CID 126713587

Frequently Asked Questions

What is the IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate?
The IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate (CID 164507495) is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate.
What is the SMILES notation for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate?
The canonical SMILES for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(CO)OC(C)=O.
What is the InChIKey of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate?
The InChIKey is ZUBWAFZQXWORGJ-YOILPLPUSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-29-31(28-32)35-30(2)33/h9-10,12-13,15-16,31-32H,3-8,11,14,17-29H2,1-2H3/b10-9-,13-12-,16-15-.
What are the key properties of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate?
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate has a molecular weight of 492.79 g/mol, XLogP of 8.64, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate is sourced from PubChem (CID 164507495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).