(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate

C41H74O4 — CID 54000437

IUPAC(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOC(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40,42H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3
InChIKeyKLERGFFSIHFZRJ-UHFFFAOYSA-N
MW631.04 g/mol
LogP12.31
Rot. Bonds35

About (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate

(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate (PubChem CID 54000437) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate.

Molecular Properties

Compound Name(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
PubChem CID54000437
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Name(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOC(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40,42H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3
InChIKeyKLERGFFSIHFZRJ-UHFFFAOYSA-N
XLogP12.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 512.31
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'}

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Related Compounds

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764628
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (Z)-icos-11-enoate
CID 131761595
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754945
[(2S)-3-[(Z)-octadec-9-enoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131761050
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764634
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131754092
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate?
The IUPAC name of (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate (CID 54000437) is (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate.
What is the SMILES notation for (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate?
The canonical SMILES for (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate is CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate?
The InChIKey is KLERGFFSIHFZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40,42H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3.
What are the key properties of (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate?
(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate has a molecular weight of 631.04 g/mol, XLogP of 12.31, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate is sourced from PubChem (CID 54000437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).