pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)

C25H36O6 — CID 66727844

IUPACpentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(O)CC(C)O
InChIInChI=1S/2C10H12O2.C5H12O2/c2*1-7(2)8-3-5-9(6-4-8)10(11)12;1-4(6)3-5(2)7/h2*3-7H,1-2H3,(H,11,12);4-7H,3H2,1-2H3
InChIKeyYNFXGBSQYRZJCA-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.15
Rot. Bonds6

About pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)

pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid) (PubChem CID 66727844) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid).

Molecular Properties

Compound Namepentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
PubChem CID66727844
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namepentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(O)CC(C)O
InChIInChI=1S/2C10H12O2.C5H12O2/c2*1-7(2)8-3-5-9(6-4-8)10(11)12;1-4(6)3-5(2)7/h2*3-7H,1-2H3,(H,11,12);4-7H,3H2,1-2H3
InChIKeyYNFXGBSQYRZJCA-UHFFFAOYSA-N
XLogP5.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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tris(propane-1,2-diol);terephthalic acid
CID 70477156
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propane-1,2-diol;prop-2-enoic acid;terephthalic acid
CID 157389848
lithium 4-propan-2-ylbenzoate
CID 58547643
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(4-propan-2-ylphenyl)methyldiazenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)?
The IUPAC name of pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid) (CID 66727844) is pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid).
What is the SMILES notation for pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)?
The canonical SMILES for pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid) is CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(O)CC(C)O.
What is the InChIKey of pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)?
The InChIKey is YNFXGBSQYRZJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O2.C5H12O2/c2*1-7(2)8-3-5-9(6-4-8)10(11)12;1-4(6)3-5(2)7/h2*3-7H,1-2H3,(H,11,12);4-7H,3H2,1-2H3.
What are the key properties of pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)?
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid) has a molecular weight of 432.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid) is sourced from PubChem (CID 66727844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).