5-methoxyhexadec-2-en-4-one

C17H32O2 — CID 87291284

IUPAC5-methoxyhexadec-2-en-4-one
SMILESCC=CC(=O)C(CCCCCCCCCCC)OC
InChIInChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(19-3)16(18)14-5-2/h5,14,17H,4,6-13,15H2,1-3H3
InChIKeyRYQWUADGQKKSLW-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.07
Rot. Bonds13

About 5-methoxyhexadec-2-en-4-one

5-methoxyhexadec-2-en-4-one (PubChem CID 87291284) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 5-methoxyhexadec-2-en-4-one.

Molecular Properties

Compound Name5-methoxyhexadec-2-en-4-one
PubChem CID87291284
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name5-methoxyhexadec-2-en-4-one
SMILESCC=CC(=O)C(CCCCCCCCCCC)OC
InChIInChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(19-3)16(18)14-5-2/h5,14,17H,4,6-13,15H2,1-3H3
InChIKeyRYQWUADGQKKSLW-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxyhexadec-2-en-4-one?
The IUPAC name of 5-methoxyhexadec-2-en-4-one (CID 87291284) is 5-methoxyhexadec-2-en-4-one.
What is the SMILES notation for 5-methoxyhexadec-2-en-4-one?
The canonical SMILES for 5-methoxyhexadec-2-en-4-one is CC=CC(=O)C(CCCCCCCCCCC)OC.
What is the InChIKey of 5-methoxyhexadec-2-en-4-one?
The InChIKey is RYQWUADGQKKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-6-7-8-9-10-11-12-13-15-17(19-3)16(18)14-5-2/h5,14,17H,4,6-13,15H2,1-3H3.
What are the key properties of 5-methoxyhexadec-2-en-4-one?
5-methoxyhexadec-2-en-4-one has a molecular weight of 268.44 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyhexadec-2-en-4-one is sourced from PubChem (CID 87291284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).