2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid

C16H16O6 — CID 23147238

IUPAC2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
SMILESCC(=O)CCc1ccc(-c2c(O)cc(O)cc2CC(=O)O)o1
InChIInChI=1S/C16H16O6/c1-9(17)2-3-12-4-5-14(22-12)16-10(7-15(20)21)6-11(18)8-13(16)19/h4-6,8,18-19H,2-3,7H2,1H3,(H,20,21)
InChIKeyQQVPMOLOTFVRTC-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.51
Rot. Bonds6

About 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid

2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid (PubChem CID 23147238) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
PubChem CID23147238
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
SMILESCC(=O)CCc1ccc(-c2c(O)cc(O)cc2CC(=O)O)o1
InChIInChI=1S/C16H16O6/c1-9(17)2-3-12-4-5-14(22-12)16-10(7-15(20)21)6-11(18)8-13(16)19/h4-6,8,18-19H,2-3,7H2,1H3,(H,20,21)
InChIKeyQQVPMOLOTFVRTC-UHFFFAOYSA-N
XLogP2.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid (CID 23147238) is 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid is CC(=O)CCc1ccc(-c2c(O)cc(O)cc2CC(=O)O)o1.
What is the InChIKey of 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The InChIKey is QQVPMOLOTFVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-9(17)2-3-12-4-5-14(22-12)16-10(7-15(20)21)6-11(18)8-13(16)19/h4-6,8,18-19H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid has a molecular weight of 304.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 23147238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).