2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole

C20H35NO — CID 101452817

IUPAC2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
SMILESCCC/C=C\CC/C=C\CCCCCCCCC1=NCCO1
InChIInChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h4-5,8-9H,2-3,6-7,10-19H2,1H3/b5-4-,9-8-
InChIKeyGBPBUQPBKTZEAB-WPAMCMATSA-N
MW305.51 g/mol
LogP6.23
Rot. Bonds14

About 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole

2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole (PubChem CID 101452817) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
PubChem CID101452817
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
SMILESCCC/C=C\CC/C=C\CCCCCCCCC1=NCCO1
InChIInChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h4-5,8-9H,2-3,6-7,10-19H2,1H3/b5-4-,9-8-
InChIKeyGBPBUQPBKTZEAB-WPAMCMATSA-N
XLogP6.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
2-cyclohexyl-4,5-dihydro-1,3-oxazole;2-octadec-9-enyl-4,5-dihydro-1,3-oxazole
CID 67259453
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
2-tetracosa-9,11-diynyl-4,5-dihydro-1,3-oxazole
CID 102460926
tricosa-4,19-diene
CID 142680711
hexadeca-4,12-diene
CID 71384995
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl acetate
CID 102249128
pentadeca-4,8-diene
CID 90864504

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole (CID 101452817) is 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole is CCC/C=C\CC/C=C\CCCCCCCCC1=NCCO1.
What is the InChIKey of 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is GBPBUQPBKTZEAB-WPAMCMATSA-N. The full InChI is InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h4-5,8-9H,2-3,6-7,10-19H2,1H3/b5-4-,9-8-.
What are the key properties of 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole?
2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 305.51 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101452817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).