(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate

C29H52O5 — CID 138291272

IUPAC(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C29H52O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h7,9,12-13,27,30H,3-6,8,10-11,14-26H2,1-2H3/b9-7-,13-12-
InChIKeyWSFFZSVMMIFRJM-VCGFVGGHSA-N
MW480.73 g/mol
LogP7.61
Rot. Bonds24

About (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate

(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138291272) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID138291272
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Name(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C29H52O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h7,9,12-13,27,30H,3-6,8,10-11,14-26H2,1-2H3/b9-7-,13-12-
InChIKeyWSFFZSVMMIFRJM-VCGFVGGHSA-N
XLogP7.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 57.61
H-Bond Donors ≤ 51
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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Related Compounds

[1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138227086
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosa-7,10,13,16-tetraenoate
CID 162822255
(1-hexadecanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14275381
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 53478112
[(2S)-1-docosa-7,10,13,16-tetraenoyloxy-3-hydroxypropan-2-yl] docosa-13,16-dienoate
CID 162873098
[(2S)-1-hydroxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
CID 134739539
(1-dodecanoyloxy-3-hydroxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138212469
(1-hydroxy-3-nonadecanoyloxypropan-2-yl) (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138132206
[(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
CID 134776609
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
CID 134724935
(1-hydroxy-3-pentadecanoyloxypropan-2-yl) (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 164504879
[(2S)-3-hydroxy-2-octadec-11-enoyloxypropyl] docosa-7,10,13,16-tetraenoate
CID 162810939

Frequently Asked Questions

What is the IUPAC name of (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate (CID 138291272) is (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC.
What is the InChIKey of (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is WSFFZSVMMIFRJM-VCGFVGGHSA-N. The full InChI is InChI=1S/C29H52O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-10-8-6-4-2/h7,9,12-13,27,30H,3-6,8,10-11,14-26H2,1-2H3/b9-7-,13-12-.
What are the key properties of (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate?
(1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 480.73 g/mol, XLogP of 7.61, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decanoyloxy-3-hydroxypropan-2-yl) (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138291272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).