benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol

C37H46O13 — CID 174975756

IUPACbenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
SMILESCC(O)CO.CC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.C6H14O3.C3H8O2/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-3(5)2-4/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyILQWERUPQKQVDA-UHFFFAOYSA-N
MW698.76 g/mol
LogP4.66
Rot. Bonds9

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

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol (PubChem CID 174975756) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol.

Molecular Properties

Compound Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
PubChem CID174975756
Molecular FormulaC37H46O13
Molecular Weight698.76 g/mol
Exact Mass698.29
IUPAC Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
SMILESCC(O)CO.CC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.C6H14O3.C3H8O2/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-3(5)2-4/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyILQWERUPQKQVDA-UHFFFAOYSA-N
XLogP4.66
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 54.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
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
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
2-(2-hydroxypropoxy)propan-1-ol;propan-2-one
CID 21325277
2-(2-hydroxypropoxy)propan-1-ol;2-methylprop-2-enoic acid;bis(propane-1,2-diol)
CID 175032657
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

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol?
The IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol (CID 174975756) is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol.
What is the SMILES notation for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol?
The canonical SMILES for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol is CC(O)CO.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;propane-1,2-diol?
The InChIKey is ILQWERUPQKQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O2.C6H14O3.C3H8O2/c4*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-3(5)2-4/h4*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol?
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol has a molecular weight of 698.76 g/mol, XLogP of 4.66, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol is sourced from PubChem (CID 174975756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).