(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

C43H80O5 — CID 166008861

IUPAC(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(C)=O
InChIInChI=1S/C43H80O5/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-38-46-39-42(40-47-41(3)44)48-43(45)37-35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h13,15,19,23,42H,4-12,14,16-18,20-22,24-40H2,1-3H3/b15-13-,23-19-
InChIKeyTYHZDZAQGPPFNC-YXDQIGFDSA-N
MW677.11 g/mol
LogP13.33
Rot. Bonds38

About (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166008861) has the molecular formula C43H80O5 and a molecular weight of 677.11 g/mol. Its IUPAC name is (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166008861
Molecular FormulaC43H80O5
Molecular Weight677.11 g/mol
Exact Mass676.60
IUPAC Name(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(C)=O
InChIInChI=1S/C43H80O5/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-38-46-39-42(40-47-41(3)44)48-43(45)37-35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h13,15,19,23,42H,4-12,14,16-18,20-22,24-40H2,1-3H3/b15-13-,23-19-
InChIKeyTYHZDZAQGPPFNC-YXDQIGFDSA-N
XLogP13.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.11
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764398
[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 131754543
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] docosanoate
CID 131757595
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131765254
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131765106
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131764985
[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 131763976
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] tetracosanoate
CID 131758231
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764328
[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131763926
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 131763691
[2-decanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]propyl] (Z)-octadec-9-enoate
CID 164510442

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (CID 166008861) is (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is TYHZDZAQGPPFNC-YXDQIGFDSA-N. The full InChI is InChI=1S/C43H80O5/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-38-46-39-42(40-47-41(3)44)48-43(45)37-35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2/h13,15,19,23,42H,4-12,14,16-18,20-22,24-40H2,1-3H3/b15-13-,23-19-.
What are the key properties of (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 677.11 g/mol, XLogP of 13.33, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).