1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate

C23H38O5 — CID 53442610

IUPAC1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate
SMILESCCCCCC1OC1CCCCCCC=CC=CC=CC(=O)OC(CO)CO
InChIInChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h5,7,9,11,14,17,20-22,24-25H,2-4,6,8,10,12-13,15-16,18-19H2,1H3
InChIKeyFPGUPMILQWFADI-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.24
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate

1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate (PubChem CID 53442610) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate
PubChem CID53442610
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate
SMILESCCCCCC1OC1CCCCCCC=CC=CC=CC(=O)OC(CO)CO
InChIInChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h5,7,9,11,14,17,20-22,24-25H,2-4,6,8,10,12-13,15-16,18-19H2,1H3
InChIKeyFPGUPMILQWFADI-UHFFFAOYSA-N
XLogP4.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
CID 87347031
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 19877466
N-(2-hydroxyethyl)-13-(3-pentyloxiran-2-yl)trideca-2,4,6,8-tetraenamide
CID 123989085
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522859
[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134732102
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
2-pentadeca-10,12,14-trienyl-3-pentyloxirane
CID 90702602
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate (CID 53442610) is 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate is CCCCCC1OC1CCCCCCC=CC=CC=CC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate?
The InChIKey is FPGUPMILQWFADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h5,7,9,11,14,17,20-22,24-25H,2-4,6,8,10,12-13,15-16,18-19H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate?
1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate has a molecular weight of 394.55 g/mol, XLogP of 4.24, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate is sourced from PubChem (CID 53442610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).