benzoic acid;2-(2-hydroxypropoxy)propan-1-ol

C34H38O11 — CID 67710073

IUPACbenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.C6H14O3/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3
InChIKeyZKUNXVSAQCJVNJ-UHFFFAOYSA-N
MW622.67 g/mol
LogP5.30
Rot. Bonds8

About benzoic acid;2-(2-hydroxypropoxy)propan-1-ol

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol (PubChem CID 67710073) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol.

Molecular Properties

Compound Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
PubChem CID67710073
Molecular FormulaC34H38O11
Molecular Weight622.67 g/mol
Exact Mass622.24
IUPAC Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.C6H14O3/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3
InChIKeyZKUNXVSAQCJVNJ-UHFFFAOYSA-N
XLogP5.30
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine
CID 70248753
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;terephthalic acid
CID 159288501
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 57351297
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2,3-triol
CID 66883017
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
2-(2-hydroxypropoxy)propan-1-ol;propan-2-one
CID 21325277
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;3-hydroperoxybutan-1-ol
CID 71416466
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
2-(2-hydroxypropoxy)propan-1-ol;pentanedioic acid
CID 135332889

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol (CID 67710073) is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol.
What is the SMILES notation for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The canonical SMILES for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol is CC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The InChIKey is ZKUNXVSAQCJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O2.C6H14O3/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3.
What are the key properties of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol?
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol has a molecular weight of 622.67 g/mol, XLogP of 5.30, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol is sourced from PubChem (CID 67710073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).