[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid

C40H75NO5 — CID 20838889

IUPAC[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC/C=C/C1=NC(CO)(CO)CO1
InChIInChI=1S/C22H41NO3.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-22(18-24,19-25)20-26-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17,24-25H,2-15,18-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b17-16+;10-9-
InChIKeyWMOSGLPKNLDAMB-MNQQWVEWSA-N
MW650.04 g/mol
LogP11.28
Rot. Bonds32

About [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid

[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid (PubChem CID 20838889) has the molecular formula C40H75NO5 and a molecular weight of 650.04 g/mol. Its IUPAC name is [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
PubChem CID20838889
Molecular FormulaC40H75NO5
Molecular Weight650.04 g/mol
Exact Mass649.56
IUPAC Name[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC/C=C/C1=NC(CO)(CO)CO1
InChIInChI=1S/C22H41NO3.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-22(18-24,19-25)20-26-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17,24-25H,2-15,18-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b17-16+;10-9-
InChIKeyWMOSGLPKNLDAMB-MNQQWVEWSA-N
XLogP11.28
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.04
LogP ≤ 511.28
H-Bond Donors ≤ 53
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

ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid?
The IUPAC name of [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid (CID 20838889) is [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC/C=C/C1=NC(CO)(CO)CO1.
What is the InChIKey of [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid?
The InChIKey is WMOSGLPKNLDAMB-MNQQWVEWSA-N. The full InChI is InChI=1S/C22H41NO3.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-22(18-24,19-25)20-26-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17,24-25H,2-15,18-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b17-16+;10-9-.
What are the key properties of [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid?
[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid has a molecular weight of 650.04 g/mol, XLogP of 11.28, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 20838889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).