2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid

C15H24O3 — CID 71665571

IUPAC2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid
SMILESCCCCC(C)Cc1cc(CC)c(CC(=O)O)o1
InChIInChI=1S/C15H24O3/c1-4-6-7-11(3)8-13-9-12(5-2)14(18-13)10-15(16)17/h9,11H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyBFGXKOLICXGRBD-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.84
Rot. Bonds8

About 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid

2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid (PubChem CID 71665571) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid
PubChem CID71665571
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid
SMILESCCCCC(C)Cc1cc(CC)c(CC(=O)O)o1
InChIInChI=1S/C15H24O3/c1-4-6-7-11(3)8-13-9-12(5-2)14(18-13)10-15(16)17/h9,11H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyBFGXKOLICXGRBD-UHFFFAOYSA-N
XLogP3.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid (CID 71665571) is 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid is CCCCC(C)Cc1cc(CC)c(CC(=O)O)o1.
What is the InChIKey of 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid?
The InChIKey is BFGXKOLICXGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-6-7-11(3)8-13-9-12(5-2)14(18-13)10-15(16)17/h9,11H,4-8,10H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid?
2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid has a molecular weight of 252.35 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-(2-methylhexyl)furan-2-yl]acetic acid is sourced from PubChem (CID 71665571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).