5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one

C17H30O3 — CID 545472

IUPAC5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one
SMILESCOC1CC=C(CCCCCCCOC(C)(C)C)C1=O
InChIInChI=1S/C17H30O3/c1-17(2,3)20-13-9-7-5-6-8-10-14-11-12-15(19-4)16(14)18/h11,15H,5-10,12-13H2,1-4H3
InChIKeyJPMROVPQCOGUHB-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.06
Rot. Bonds9

About 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one

5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one (PubChem CID 545472) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one
PubChem CID545472
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one
SMILESCOC1CC=C(CCCCCCCOC(C)(C)C)C1=O
InChIInChI=1S/C17H30O3/c1-17(2,3)20-13-9-7-5-6-8-10-14-11-12-15(19-4)16(14)18/h11,15H,5-10,12-13H2,1-4H3
InChIKeyJPMROVPQCOGUHB-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.06
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

Primin
CID 84800
3(2H)-Furanone, 5-methyl-2-octyl-
CID 529383
3(2H)-Furanone, 2-hexyl-5-methyl-
CID 566912
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Methoxy-6-tridecyl-1,4-benzoquinone
CID 10087379
2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 118736753
2,5-Cyclohexadiene-1,4-dione, 2-heptyl-6-methoxy-
CID 183882
2-Methoxy-6-nonadecylcyclohexa-2,5-diene-1,4-dione
CID 21592368
6-Dodecyl-2-methoxy-1,4-benzoquinone
CID 193384
2-Decyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10084963
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one?
The IUPAC name of 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one (CID 545472) is 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one?
The canonical SMILES for 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one is COC1CC=C(CCCCCCCOC(C)(C)C)C1=O.
What is the InChIKey of 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one?
The InChIKey is JPMROVPQCOGUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-17(2,3)20-13-9-7-5-6-8-10-14-11-12-15(19-4)16(14)18/h11,15H,5-10,12-13H2,1-4H3.
What are the key properties of 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one?
5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one has a molecular weight of 282.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[7-[(2-methylpropan-2-yl)oxy]heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 545472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).