(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate

C29H50O5 — CID 134750270

IUPAC(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
SMILESCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H50O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-17-10-8-6-4-2/h5,7,9,11-13,27,30H,3-4,6,8,10,14-26H2,1-2H3/b7-5+,11-9+,13-12+
InChIKeyMPFWYXHBGSXCHK-NANBLUSISA-N
MW478.71 g/mol
LogP7.38
Rot. Bonds23

About (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate

(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134750270) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

Compound Name(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
PubChem CID134750270
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
SMILESCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H50O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-17-10-8-6-4-2/h5,7,9,11-13,27,30H,3-4,6,8,10,14-26H2,1-2H3/b7-5+,11-9+,13-12+
InChIKeyMPFWYXHBGSXCHK-NANBLUSISA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2-tridecanoyloxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate
CID 134765634
[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] pentacosanoate
CID 134735765
[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 134760253
[1-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-hydroxypropan-2-yl] (14E,16E)-tricosa-14,16-dienoate
CID 134746145
[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-hydroxypropan-2-yl] (E)-henicos-9-enoate
CID 134756095
[1-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-hydroxypropan-2-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 134723293
[2-icosanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] icosanoate
CID 138129432
[2-heptadecanoyloxy-3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] nonadecanoate
CID 138253442
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-pentadecanoyloxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138309728
[3-hexadecanoyloxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
CID 134730106
[3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
CID 138138576
[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] docosanoate
CID 138299810

Frequently Asked Questions

What is the IUPAC name of (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The IUPAC name of (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134750270) is (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate.
What is the SMILES notation for (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The canonical SMILES for (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate?
The InChIKey is MPFWYXHBGSXCHK-NANBLUSISA-N. The full InChI is InChI=1S/C29H50O5/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-17-10-8-6-4-2/h5,7,9,11-13,27,30H,3-4,6,8,10,14-26H2,1-2H3/b7-5+,11-9+,13-12+.
What are the key properties of (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate?
(2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 478.71 g/mol, XLogP of 7.38, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decanoyloxy-3-hydroxypropyl) (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).