[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate

C40H73NO4 — CID 139594313

IUPAC[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC1=NC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CO1
InChIInChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-37H2,1-2H3/b19-17?,20-18-
InChIKeyBENOUNWWROPAGZ-FKVHLOHMSA-N
MW632.03 g/mol
LogP11.76
Rot. Bonds33

About [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate

[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate (PubChem CID 139594313) has the molecular formula C40H73NO4 and a molecular weight of 632.03 g/mol. Its IUPAC name is [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
PubChem CID139594313
Molecular FormulaC40H73NO4
Molecular Weight632.03 g/mol
Exact Mass631.55
IUPAC Name[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC1=NC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CO1
InChIInChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-37H2,1-2H3/b19-17?,20-18-
InChIKeyBENOUNWWROPAGZ-FKVHLOHMSA-N
XLogP11.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 511.76
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'}

Analyze [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[4-(hydroxymethyl)-2-[4-[4-(hydroxymethyl)-4-(octadec-9-enoyloxymethyl)-5H-1,3-oxazol-2-yl]butyl]-5H-1,3-oxazol-4-yl]methyl octadec-9-enoate
CID 57356480
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
CID 20838889
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(Z)-non-2-enyl] decanoate
CID 88564768
CID 175771564
CID 175771564
propyl octadec-12-enoate
CID 123380222
tetratriacontyl icos-13-enoate
CID 166098019
tetracosyl (Z)-icos-11-enoate
CID 72710761

Frequently Asked Questions

What is the IUPAC name of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate (CID 139594313) is [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate is CCCCCCCCC=CCCCCCCCC1=NC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CO1.
What is the InChIKey of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is BENOUNWWROPAGZ-FKVHLOHMSA-N. The full InChI is InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-37H2,1-2H3/b19-17?,20-18-.
What are the key properties of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 632.03 g/mol, XLogP of 11.76, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139594313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).