4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate

C22H31O5- — CID 59539944

IUPAC4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate
SMILESCCCCCCCCCCCCc1cc(O)c(-c2cc(O)c([O-])c(O)c2)o1
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(25)22(27-17)16-13-18(23)21(26)19(24)14-16/h13-15,23-26H,2-12H2,1H3/p-1
InChIKeyIXEMRRRTXBOORB-UHFFFAOYSA-M
MW375.49 g/mol
LogP5.60
Rot. Bonds12

About 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate

4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate (PubChem CID 59539944) has the molecular formula C22H31O5- and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate.

Molecular Properties

Compound Name4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate
PubChem CID59539944
Molecular FormulaC22H31O5-
Molecular Weight375.49 g/mol
Exact Mass375.22
IUPAC Name4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate
SMILESCCCCCCCCCCCCc1cc(O)c(-c2cc(O)c([O-])c(O)c2)o1
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(25)22(27-17)16-13-18(23)21(26)19(24)14-16/h13-15,23-26H,2-12H2,1H3/p-1
InChIKeyIXEMRRRTXBOORB-UHFFFAOYSA-M
XLogP5.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
4-(5-hexylfuran-2-yl)benzene-1,2-diol
CID 24871715
3-methyl-5-pentyl-2-phenylfuran
CID 10846976
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
2,3,5-triheptylfuran
CID 165157097
4-hydroxy-6-pentylpyran-2-one
CID 54686804
4,5-didecylbenzene-1,2-diol
CID 15667809
2-hexadecylbenzo[f][1]benzofuran-4,9-dione
CID 134542826
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
4-amino-6-pentylpyran-2-thione
CID 87438596

Frequently Asked Questions

What is the IUPAC name of 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate?
The IUPAC name of 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate (CID 59539944) is 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate.
What is the SMILES notation for 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate?
The canonical SMILES for 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate is CCCCCCCCCCCCc1cc(O)c(-c2cc(O)c([O-])c(O)c2)o1.
What is the InChIKey of 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate?
The InChIKey is IXEMRRRTXBOORB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(25)22(27-17)16-13-18(23)21(26)19(24)14-16/h13-15,23-26H,2-12H2,1H3/p-1.
What are the key properties of 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate?
4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate has a molecular weight of 375.49 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dodecyl-3-hydroxyfuran-2-yl)-2,6-dihydroxyphenolate is sourced from PubChem (CID 59539944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).