1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one

C29H50O5 — CID 54199155

IUPAC1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCC(OC2CCCCO2)C1
InChIInChI=1S/C29H50O5/c1-2-3-6-13-25(30)16-19-29(20-17-26(24-29)34-28-15-8-12-23-33-28)18-9-4-5-10-21-31-27-14-7-11-22-32-27/h16,19,26-28H,2-15,17-18,20-24H2,1H3
InChIKeyPNZJNEYIBHAWGB-UHFFFAOYSA-N
MW478.71 g/mol
LogP7.27
Rot. Bonds16

About 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one

1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one (PubChem CID 54199155) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
PubChem CID54199155
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCC(OC2CCCCO2)C1
InChIInChI=1S/C29H50O5/c1-2-3-6-13-25(30)16-19-29(20-17-26(24-29)34-28-15-8-12-23-33-28)18-9-4-5-10-21-31-27-14-7-11-22-32-27/h16,19,26-28H,2-15,17-18,20-24H2,1H3
InChIKeyPNZJNEYIBHAWGB-UHFFFAOYSA-N
XLogP7.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one with MolForge

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Related Compounds

1-[1-[6-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 54091048
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 54357058
methyl 7-[(1S,2S)-2-(4-cyclohexyl-3-oxobut-1-enyl)-5-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68136014
Methyl 7-[2-(4-cyclohexyl-3-oxobut-1-enyl)-5-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68136016
1-[1-[1-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 70620024
1-[1-[1-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 70620106
trans-2-(4-Cyclohexyl-3-oxo-1-butenyl)-5-[(tetrahydropyran-2-yl)oxy]cyclopentaneheptanoic acid methyl ester
CID 86733057
methyl 7-[(2R,3R)-3-(oxan-2-yloxy)-2-[(E)-5,5,7-trimethyl-4-oxooct-2-enyl]cyclopentyl]heptanoate
CID 141809388
methyl (E)-7-[2-(oxan-2-yloxy)-5-[(Z)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
CID 152566769
4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
CID 10684176

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one?
The IUPAC name of 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one (CID 54199155) is 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one.
What is the SMILES notation for 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one?
The canonical SMILES for 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one is CCCCCC(=O)C=CC1(CCCCCCOC2CCCCO2)CCC(OC2CCCCO2)C1.
What is the InChIKey of 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one?
The InChIKey is PNZJNEYIBHAWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O5/c1-2-3-6-13-25(30)16-19-29(20-17-26(24-29)34-28-15-8-12-23-33-28)18-9-4-5-10-21-31-27-14-7-11-22-32-27/h16,19,26-28H,2-15,17-18,20-24H2,1H3.
What are the key properties of 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one?
1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one has a molecular weight of 478.71 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one is sourced from PubChem (CID 54199155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).