pentanedioic acid;phenol

C11H14O5 — CID 160999244

IUPACpentanedioic acid;phenol
SMILESO=C(O)CCCC(=O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C5H8O4/c7-6-4-2-1-3-5-6;6-4(7)2-1-3-5(8)9/h1-5,7H;1-3H2,(H,6,7)(H,8,9)
InChIKeyTVQLXJBFPYCOEV-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.72
Rot. Bonds4

About pentanedioic acid;phenol

pentanedioic acid;phenol (PubChem CID 160999244) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is pentanedioic acid;phenol.

Molecular Properties

Compound Namepentanedioic acid;phenol
PubChem CID160999244
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namepentanedioic acid;phenol
SMILESO=C(O)CCCC(=O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C5H8O4/c7-6-4-2-1-3-5-6;6-4(7)2-1-3-5(8)9/h1-5,7H;1-3H2,(H,6,7)(H,8,9)
InChIKeyTVQLXJBFPYCOEV-UHFFFAOYSA-N
XLogP1.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloropropanoic acid;phenol
CID 174770989
calcium;hydride;octadecanoic acid;phenol
CID 173411979
pentanedioic acid;toluene
CID 159822689
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
6-phenylphosphanylhexanoic acid
CID 159172711
molecular oxygen;phenol
CID 141080591
molecular hydrogen;phenol
CID 86607438
benzenethiol;hexanedioic acid
CID 70583090
acetic acid;phenol
CID 70537927
carbonochloridic acid;phenol
CID 87237620
benzene-1,3-diol;decanoic acid
CID 175490572
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234

Frequently Asked Questions

What is the IUPAC name of pentanedioic acid;phenol?
The IUPAC name of pentanedioic acid;phenol (CID 160999244) is pentanedioic acid;phenol.
What is the SMILES notation for pentanedioic acid;phenol?
The canonical SMILES for pentanedioic acid;phenol is O=C(O)CCCC(=O)O.Oc1ccccc1.
What is the InChIKey of pentanedioic acid;phenol?
The InChIKey is TVQLXJBFPYCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C5H8O4/c7-6-4-2-1-3-5-6;6-4(7)2-1-3-5(8)9/h1-5,7H;1-3H2,(H,6,7)(H,8,9).
What are the key properties of pentanedioic acid;phenol?
pentanedioic acid;phenol has a molecular weight of 226.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioic acid;phenol is sourced from PubChem (CID 160999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).