1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate

C31H52O5 — CID 173067282

IUPAC1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate
SMILESCCCCCC=CC(C=CCC=CCC=CCCCC(=O)OC(CO)CO)C(=O)CCCCCCC
InChIInChI=1S/C31H52O5/c1-3-5-7-14-18-22-28(30(34)24-20-15-8-6-4-2)23-19-16-12-10-9-11-13-17-21-25-31(35)36-29(26-32)27-33/h10-13,18-19,22-23,28-29,32-33H,3-9,14-17,20-21,24-27H2,1-2H3
InChIKeyXRGXYFTYQOANQI-UHFFFAOYSA-N
MW504.75 g/mol
LogP7.18
Rot. Bonds24

About 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate

1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate (PubChem CID 173067282) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate
PubChem CID173067282
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate
SMILESCCCCCC=CC(C=CCC=CCC=CCCCC(=O)OC(CO)CO)C(=O)CCCCCCC
InChIInChI=1S/C31H52O5/c1-3-5-7-14-18-22-28(30(34)24-20-15-8-6-4-2)23-19-16-12-10-9-11-13-17-21-25-31(35)36-29(26-32)27-33/h10-13,18-19,22-23,28-29,32-33H,3-9,14-17,20-21,24-27H2,1-2H3
InChIKeyXRGXYFTYQOANQI-UHFFFAOYSA-N
XLogP7.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 57.18
H-Bond Donors ≤ 52
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

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate
CID 87377458
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
1-hydroxybutan-2-yl docosanoate;1-hydroxybutan-2-yl (Z)-docos-13-enoate;1-hydroxybutan-2-yl (E)-docos-13-enoate;1-hydroxybutan-2-yl henicosanoate;1-hydroxybutan-2-yl (11Z,14Z)-icosa-11,14-dienoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate;1-hydroxybutan-2-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate;1-hydroxybutan-2-yl (Z)-icos-11-enoate;1-hydroxybutan-2-yl (Z)-icos-13-enoate
CID 162164372
[(2S)-1-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 134747034
[(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134752660
[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
CID 134748567
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134773661
[(2S)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropan-2-yl] (E)-hexacos-5-enoate
CID 134739181
[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134726829
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53477958
[(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 53478233
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 53478251

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate (CID 173067282) is 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate is CCCCCC=CC(C=CCC=CCC=CCCCC(=O)OC(CO)CO)C(=O)CCCCCCC.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate?
The InChIKey is XRGXYFTYQOANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-3-5-7-14-18-22-28(30(34)24-20-15-8-6-4-2)23-19-16-12-10-9-11-13-17-21-25-31(35)36-29(26-32)27-33/h10-13,18-19,22-23,28-29,32-33H,3-9,14-17,20-21,24-27H2,1-2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate?
1,3-dihydroxypropan-2-yl 13-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate has a molecular weight of 504.75 g/mol, XLogP of 7.18, 24 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-hept-1-enyl-14-oxohenicosa-5,8,11-trienoate is sourced from PubChem (CID 173067282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).