[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate

C17H28O4 — CID 101215595

IUPAC[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate
SMILESC=CCCCCCCC/C=C/C=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h2,10-13,16,18-19H,1,3-9,14-15H2/b11-10+,13-12+/t16-/m1/s1
InChIKeyBPQZRDKXYMYZRL-COUJEVKVSA-N
MW296.41 g/mol
LogP2.91
Rot. Bonds13

About [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate

[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate (PubChem CID 101215595) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate
PubChem CID101215595
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate
SMILESC=CCCCCCCC/C=C/C=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h2,10-13,16,18-19H,1,3-9,14-15H2/b11-10+,13-12+/t16-/m1/s1
InChIKeyBPQZRDKXYMYZRL-COUJEVKVSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
[(2R)-2,3-dihydroxypropyl] dec-9-enoate
CID 53301863
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
CID 134725892
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate (CID 101215595) is [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate is C=CCCCCCCC/C=C/C=C/C(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate?
The InChIKey is BPQZRDKXYMYZRL-COUJEVKVSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h2,10-13,16,18-19H,1,3-9,14-15H2/b11-10+,13-12+/t16-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate?
[(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate has a molecular weight of 296.41 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (2E,4E)-tetradeca-2,4,13-trienoate is sourced from PubChem (CID 101215595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).