2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid

C15H24O5 — CID 54688595

IUPAC2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C15H24O5/c1-3-4-6-10(2)7-5-8-11-14(18)12(9-13(16)17)20-15(11)19/h10,12,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyUCADBZGVXSTYIF-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.20
Rot. Bonds9

About 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid

2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 54688595) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID54688595
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C15H24O5/c1-3-4-6-10(2)7-5-8-11-14(18)12(9-13(16)17)20-15(11)19/h10,12,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyUCADBZGVXSTYIF-UHFFFAOYSA-N
XLogP3.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid (CID 54688595) is 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid is CCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O.
What is the InChIKey of 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is UCADBZGVXSTYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-4-6-10(2)7-5-8-11-14(18)12(9-13(16)17)20-15(11)19/h10,12,18H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid?
2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 284.35 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(4-methyloctyl)-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 54688595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).