2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one

C18H30O3 — CID 57214716

IUPAC2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C18H30O3/c19-17-12-6-5-11-16(17)10-4-2-1-3-8-14-20-18-13-7-9-15-21-18/h11,18H,1-10,12-15H2
InChIKeyJDWPHCGYMOZWKW-UHFFFAOYSA-N
MW294.43 g/mol
LogP4.55
Rot. Bonds9

About 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one

2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one (PubChem CID 57214716) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one
PubChem CID57214716
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C18H30O3/c19-17-12-6-5-11-16(17)10-4-2-1-3-8-14-20-18-13-7-9-15-21-18/h11,18H,1-10,12-15H2
InChIKeyJDWPHCGYMOZWKW-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-(12-bromododecoxy)oxane
CID 11078592
2-[7-(oxan-2-yloxy)heptoxymethyl]oxan-3-one
CID 15097255
2-(10-thiophen-2-yldecoxy)oxane
CID 71403514
2-[5-(furan-2-yl)pentoxy]oxane
CID 102163402
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
2-(12-chlorododecoxy)oxane
CID 14014573
2-(18-iodooctadecoxy)oxane
CID 86124950
2-octacosoxyoxane
CID 11214102

Frequently Asked Questions

What is the IUPAC name of 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one (CID 57214716) is 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one is O=C1CCCC=C1CCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one?
The InChIKey is JDWPHCGYMOZWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c19-17-12-6-5-11-16(17)10-4-2-1-3-8-14-20-18-13-7-9-15-21-18/h11,18H,1-10,12-15H2.
What are the key properties of 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one?
2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one has a molecular weight of 294.43 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one is sourced from PubChem (CID 57214716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).