2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

C23H38O4 — CID 148956116

IUPAC2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=CC(=O)OCC(O)CO
InChIInChI=1S/C23H38O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-23(26)27-17-22(25)16-24/h9,11,13,15,22,24-25H,6-8,10,12,14,16-17H2,1-5H3/b19-11+,20-13+,21-15?
InChIKeyPQWUWMSVOYKFNP-VUTBRYEJSA-N
MW378.55 g/mol
LogP5.03
Rot. Bonds13

About 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (PubChem CID 148956116) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
PubChem CID148956116
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=CC(=O)OCC(O)CO
InChIInChI=1S/C23H38O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-23(26)27-17-22(25)16-24/h9,11,13,15,22,24-25H,6-8,10,12,14,16-17H2,1-5H3/b19-11+,20-13+,21-15?
InChIKeyPQWUWMSVOYKFNP-VUTBRYEJSA-N
XLogP5.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
CID 101025386
[3-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-2-hydroxypropyl]-trimethylazanium
CID 118183203
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
3-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenoxy)propane-1,2-diol
CID 118913633
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 137492210
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
[(8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl] 2,3-dihydroxypropanoate
CID 161142340
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The IUPAC name of 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (CID 148956116) is 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=CC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The InChIKey is PQWUWMSVOYKFNP-VUTBRYEJSA-N. The full InChI is InChI=1S/C23H38O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-23(26)27-17-22(25)16-24/h9,11,13,15,22,24-25H,6-8,10,12,14,16-17H2,1-5H3/b19-11+,20-13+,21-15?.
What are the key properties of 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate has a molecular weight of 378.55 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 148956116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).