(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate

C29H52O5 — CID 138277626

IUPAC(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC
InChIInChI=1S/C29H52O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-6-4-2/h9-10,12-13,27,30H,3-8,11,14-26H2,1-2H3/b10-9-,13-12-
InChIKeyVBTCYFZBTXKMNX-UTJQPWESSA-N
MW480.73 g/mol
LogP7.61
Rot. Bonds24

About (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate

(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138277626) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

Compound Name(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
PubChem CID138277626
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Name(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC
InChIInChI=1S/C29H52O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-6-4-2/h9-10,12-13,27,30H,3-8,11,14-26H2,1-2H3/b10-9-,13-12-
InChIKeyVBTCYFZBTXKMNX-UTJQPWESSA-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

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478390
(1-hydroxy-3-tridecanoyloxypropan-2-yl) (9Z,12Z)-nonadeca-9,12-dienoate
CID 138211378
(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
[(2S)-3-hydroxy-2-octadeca-6,9,12-trienoyloxypropyl] docosa-13,16-dienoate
CID 163078626
[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
CID 134751030
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53478222
[(2S)-1-hydroxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-7,10,13,16-tetraenoate
CID 162999472

Frequently Asked Questions

What is the IUPAC name of (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate?
The IUPAC name of (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate (CID 138277626) is (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate.
What is the SMILES notation for (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate?
The canonical SMILES for (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC.
What is the InChIKey of (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate?
The InChIKey is VBTCYFZBTXKMNX-UTJQPWESSA-N. The full InChI is InChI=1S/C29H52O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-6-4-2/h9-10,12-13,27,30H,3-8,11,14-26H2,1-2H3/b10-9-,13-12-.
What are the key properties of (1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate?
(1-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-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-hexanoyloxy-3-hydroxypropan-2-yl) (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138277626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).