16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate

C23H40O4 — CID 163076603

IUPAC16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate
SMILESCC(=O)OC(C)CCCCCCCCCCCCCCC1=C(C)C(=O)OC1
InChIInChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3
InChIKeyCEDQJGARUDHUHL-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.27
Rot. Bonds16

About 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate

16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate (PubChem CID 163076603) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate.

Molecular Properties

Compound Name16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate
PubChem CID163076603
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate
SMILESCC(=O)OC(C)CCCCCCCCCCCCCCC1=C(C)C(=O)OC1
InChIInChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3
InChIKeyCEDQJGARUDHUHL-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
CID 11369206
11-(5-ethyl-3,6-dimethyl-4-oxopyran-2-yl)undecan-2-yl acetate
CID 170356140
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
pentacosan-2-yl acetate
CID 173416941
6-hydroxyhexan-2-yl acetate
CID 15812148
7-acetyloxyoctanoic acid
CID 14119881
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
hexan-2-yl acetate;methane
CID 159910641
7-nitroheptan-2-yl acetate
CID 10899711
8-oxoundecan-2-yl acetate
CID 57435735

Frequently Asked Questions

What is the IUPAC name of 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate?
The IUPAC name of 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate (CID 163076603) is 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate.
What is the SMILES notation for 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate?
The canonical SMILES for 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate is CC(=O)OC(C)CCCCCCCCCCCCCCC1=C(C)C(=O)OC1.
What is the InChIKey of 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate?
The InChIKey is CEDQJGARUDHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3.
What are the key properties of 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate?
16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate has a molecular weight of 380.57 g/mol, XLogP of 6.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methyl-5-oxo-2H-furan-3-yl)hexadecan-2-yl acetate is sourced from PubChem (CID 163076603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).