4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole

C20H31NO — CID 91705221

IUPAC4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC1=NC(C)(C)CO1
InChIInChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-20(2,3)18-22-19/h5-6,8-9,11-12,14-15H,4,7,10,13,16-18H2,1-3H3/b6-5-,9-8-,12-11-,15-14-
InChIKeyPXRRVZOBLKDXBW-AFSLFLIVSA-N
MW301.47 g/mol
LogP5.78
Rot. Bonds10

About 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole

4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole (PubChem CID 91705221) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
PubChem CID91705221
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC1=NC(C)(C)CO1
InChIInChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-20(2,3)18-22-19/h5-6,8-9,11-12,14-15H,4,7,10,13,16-18H2,1-3H3/b6-5-,9-8-,12-11-,15-14-
InChIKeyPXRRVZOBLKDXBW-AFSLFLIVSA-N
XLogP5.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole with MolForge

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Related Compounds

4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236
2-[(12Z,15Z)-heptadeca-12,15-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712816
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
2-[(Z)-hept-3-enyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
CID 134864013
2-(15-fluoropentadecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705204
2-(methoxymethyl)-4,4-dimethyl-5H-1,3-oxazole
CID 3041075
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685
pentadeca-3,6,9,12-tetraene
CID 123748490
2-[[5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101336400
O-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 142932736
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole (CID 91705221) is 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole is CC/C=C\C/C=C\C/C=C\C/C=C\CCC1=NC(C)(C)CO1.
What is the InChIKey of 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole?
The InChIKey is PXRRVZOBLKDXBW-AFSLFLIVSA-N. The full InChI is InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-20(2,3)18-22-19/h5-6,8-9,11-12,14-15H,4,7,10,13,16-18H2,1-3H3/b6-5-,9-8-,12-11-,15-14-.
What are the key properties of 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole has a molecular weight of 301.47 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole is sourced from PubChem (CID 91705221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).