[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C33H57NO5 — CID 71449939

IUPAC[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIInChI=1S/C33H57NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-32(35)39-31(29-37-3)30-38-33(36)34-28-26-24-11-9-7-5-2/h12-13,15-16,18-19,21-22,31H,4-11,14,17,20,23-30H2,1-3H3,(H,34,36)/b13-12-,16-15-,19-18-,22-21-
InChIKeyXKQACGFXJHLDRU-SYNYMFHXSA-N
MW547.82 g/mol
LogP8.78
Rot. Bonds26

About [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 71449939) has the molecular formula C33H57NO5 and a molecular weight of 547.82 g/mol. Its IUPAC name is [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID71449939
Molecular FormulaC33H57NO5
Molecular Weight547.82 g/mol
Exact Mass547.42
IUPAC Name[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC)COC(=O)NCCCCCCCC
InChIInChI=1S/C33H57NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-32(35)39-31(29-37-3)30-38-33(36)34-28-26-24-11-9-7-5-2/h12-13,15-16,18-19,21-22,31H,4-11,14,17,20,23-30H2,1-3H3,(H,34,36)/b13-12-,16-15-,19-18-,22-21-
InChIKeyXKQACGFXJHLDRU-SYNYMFHXSA-N
XLogP8.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 71449939) is [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC)COC(=O)NCCCCCCCC.
What is the InChIKey of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is XKQACGFXJHLDRU-SYNYMFHXSA-N. The full InChI is InChI=1S/C33H57NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-32(35)39-31(29-37-3)30-38-33(36)34-28-26-24-11-9-7-5-2/h12-13,15-16,18-19,21-22,31H,4-11,14,17,20,23-30H2,1-3H3,(H,34,36)/b13-12-,16-15-,19-18-,22-21-.
What are the key properties of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 547.82 g/mol, XLogP of 8.78, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 71449939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).