6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid

C26H40O5 — CID 10159944

IUPAC6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CO)CCCCc1ccc(CCc2ccc(CCCCC(C)(C)C(=O)O)o2)o1
InChIInChI=1S/C26H40O5/c1-25(2,19-27)17-7-5-9-20-11-13-22(30-20)15-16-23-14-12-21(31-23)10-6-8-18-26(3,4)24(28)29/h11-14,27H,5-10,15-19H2,1-4H3,(H,28,29)
InChIKeyQMZADVAINQJIQQ-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.21
Rot. Bonds15

About 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid

6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 10159944) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid
PubChem CID10159944
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CO)CCCCc1ccc(CCc2ccc(CCCCC(C)(C)C(=O)O)o2)o1
InChIInChI=1S/C26H40O5/c1-25(2,19-27)17-7-5-9-20-11-13-22(30-20)15-16-23-14-12-21(31-23)10-6-8-18-26(3,4)24(28)29/h11-14,27H,5-10,15-19H2,1-4H3,(H,28,29)
InChIKeyQMZADVAINQJIQQ-UHFFFAOYSA-N
XLogP6.21
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid (CID 10159944) is 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CO)CCCCc1ccc(CCc2ccc(CCCCC(C)(C)C(=O)O)o2)o1.
What is the InChIKey of 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is QMZADVAINQJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-25(2,19-27)17-7-5-9-20-11-13-22(30-20)15-16-23-14-12-21(31-23)10-6-8-18-26(3,4)24(28)29/h11-14,27H,5-10,15-19H2,1-4H3,(H,28,29).
What are the key properties of 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid?
6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 432.60 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 10159944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).