benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

C19H24O4 — CID 70397497

IUPACbenzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C13H18O2.C6H6O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-5-2-1-3-6(8)4-5/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-4,7-8H
InChIKeyPJAZDYSCSKUQLK-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.17
Rot. Bonds4

About benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 70397497) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID70397497
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namebenzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.Oc1cccc(O)c1
InChIInChI=1S/C13H18O2.C6H6O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-5-2-1-3-6(8)4-5/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-4,7-8H
InChIKeyPJAZDYSCSKUQLK-UHFFFAOYSA-N
XLogP4.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 70397497) is benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is PJAZDYSCSKUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C6H6O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-5-2-1-3-6(8)4-5/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-4,7-8H.
What are the key properties of benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 316.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 70397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).