5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid

C28H36O5 — CID 10204397

IUPAC5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCc1ccc(-c2ccccc2-c2ccc(CCCC(C)(C)C(=O)O)o2)o1
InChIInChI=1S/C28H36O5/c1-27(2,19-29)17-7-9-20-13-15-24(32-20)22-11-5-6-12-23(22)25-16-14-21(33-25)10-8-18-28(3,4)26(30)31/h5-6,11-16,29H,7-10,17-19H2,1-4H3,(H,30,31)
InChIKeyVAMNOHBDIAIZNH-UHFFFAOYSA-N
MW452.59 g/mol
LogP6.98
Rot. Bonds12

About 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid

5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid (PubChem CID 10204397) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid
PubChem CID10204397
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCc1ccc(-c2ccccc2-c2ccc(CCCC(C)(C)C(=O)O)o2)o1
InChIInChI=1S/C28H36O5/c1-27(2,19-29)17-7-9-20-13-15-24(32-20)22-11-5-6-12-23(22)25-16-14-21(33-25)10-8-18-28(3,4)26(30)31/h5-6,11-16,29H,7-10,17-19H2,1-4H3,(H,30,31)
InChIKeyVAMNOHBDIAIZNH-UHFFFAOYSA-N
XLogP6.98
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid (CID 10204397) is 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid is CC(C)(CO)CCCc1ccc(-c2ccccc2-c2ccc(CCCC(C)(C)C(=O)O)o2)o1.
What is the InChIKey of 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid?
The InChIKey is VAMNOHBDIAIZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-27(2,19-29)17-7-9-20-13-15-24(32-20)22-11-5-6-12-23(22)25-16-14-21(33-25)10-8-18-28(3,4)26(30)31/h5-6,11-16,29H,7-10,17-19H2,1-4H3,(H,30,31).
What are the key properties of 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid?
5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid has a molecular weight of 452.59 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 10204397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).