1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate

C31H52O5 — CID 87377458

About 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate (PubChem CID 87377458) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate
• PubChem CID: 87377458
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate
• SMILES: CCCCC/C=C\C(/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO)C(=O)CCCCCCC
• InChI: 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/b12-10-,13-11-,22-18-,23-19-
• InChIKey: XRGXYFTYQOANQI-KLKQKSCMSA-N
• XLogP: 7.18
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate (CID 87377458) is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate is CCCCC/C=C\C(/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO)C(=O)CCCCCCC.

What is the InChIKey of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate?

The InChIKey is XRGXYFTYQOANQI-KLKQKSCMSA-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/b12-10-,13-11-,22-18-,23-19-.

What are the key properties of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate?

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-[(Z)-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 (5Z,8Z,11Z)-13-[(Z)-hept-1-enyl]-14-oxohenicosa-5,8,11-trienoate is sourced from PubChem (CID 87377458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).