(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol

C22H41NO2 — CID 70538791

IUPAC(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol
SMILESCCCCCCCCCCCCCCCC=CC1=NC(C)(CO)CO1
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h17-18,24H,3-16,19-20H2,1-2H3
InChIKeyZMHACYWFOZAPTJ-UHFFFAOYSA-N
MW351.58 g/mol
LogP6.20
Rot. Bonds16

About (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol

(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol (PubChem CID 70538791) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol.

Molecular Properties

Compound Name(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol
PubChem CID70538791
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol
SMILESCCCCCCCCCCCCCCCC=CC1=NC(C)(CO)CO1
InChIInChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h17-18,24H,3-16,19-20H2,1-2H3
InChIKeyZMHACYWFOZAPTJ-UHFFFAOYSA-N
XLogP6.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
[2-[(E)-heptadec-2-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 6435898
[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
CID 20838889
(2-decan-2-yl-4-methyl-5H-1,3-oxazol-4-yl)methanol
CID 19844010
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
2-[(9E,11Z)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712819
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313
[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
4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146

Frequently Asked Questions

What is the IUPAC name of (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol?
The IUPAC name of (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol (CID 70538791) is (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol.
What is the SMILES notation for (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol?
The canonical SMILES for (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol is CCCCCCCCCCCCCCCC=CC1=NC(C)(CO)CO1.
What is the InChIKey of (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol?
The InChIKey is ZMHACYWFOZAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23-22(2,19-24)20-25-21/h17-18,24H,3-16,19-20H2,1-2H3.
What are the key properties of (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol?
(2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol has a molecular weight of 351.58 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadec-1-enyl-4-methyl-5H-1,3-oxazol-4-yl)methanol is sourced from PubChem (CID 70538791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).