4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one

C16H28O3 — CID 11369206

IUPAC4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
SMILESCC1=C(CCCCCC(C)OC(C)(C)C)COC1=O
InChIInChI=1S/C16H28O3/c1-12(19-16(3,4)5)9-7-6-8-10-14-11-18-15(17)13(14)2/h12H,6-11H2,1-5H3
InChIKeyTZPXLCSWGMRQMD-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.01
Rot. Bonds7

About 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one

4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one (PubChem CID 11369206) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
PubChem CID11369206
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
SMILESCC1=C(CCCCCC(C)OC(C)(C)C)COC1=O
InChIInChI=1S/C16H28O3/c1-12(19-16(3,4)5)9-7-6-8-10-14-11-18-15(17)13(14)2/h12H,6-11H2,1-5H3
InChIKeyTZPXLCSWGMRQMD-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.01
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

16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate
CID 163076603
bis[11-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecan-2-yloxy]-oxoazanium
CID 90097577
11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
CID 170356140
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 159070558
(5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 169306082
2,2-dimethyl-8-[(2-methylpropan-2-yl)oxy]non-3-ene
CID 123576567
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
8-phenyloctan-2-yl nitrite
CID 161142900
9-phenylnonan-2-yl nitrite
CID 174666928
2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 143363576
2,2-difluoro-2-octan-2-yloxyacetic acid
CID 43651907

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The IUPAC name of 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one (CID 11369206) is 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The canonical SMILES for 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one is CC1=C(CCCCCC(C)OC(C)(C)C)COC1=O.
What is the InChIKey of 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
The InChIKey is TZPXLCSWGMRQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(19-16(3,4)5)9-7-6-8-10-14-11-18-15(17)13(14)2/h12H,6-11H2,1-5H3.
What are the key properties of 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one?
4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one has a molecular weight of 268.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one is sourced from PubChem (CID 11369206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).