4-hydroxybutyl 4-benzoylbenzoate

C18H18O4 — CID 126720860

IUPAC4-hydroxybutyl 4-benzoylbenzoate
SMILESO=C(OCCCCO)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c19-12-4-5-13-22-18(21)16-10-8-15(9-11-16)17(20)14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2
InChIKeyBBUXTOUZNMWMGV-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.85
Rot. Bonds7

About 4-hydroxybutyl 4-benzoylbenzoate

4-hydroxybutyl 4-benzoylbenzoate (PubChem CID 126720860) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-hydroxybutyl 4-benzoylbenzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-benzoylbenzoate
PubChem CID126720860
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-hydroxybutyl 4-benzoylbenzoate
SMILESO=C(OCCCCO)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O4/c19-12-4-5-13-22-18(21)16-10-8-15(9-11-16)17(20)14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2
InChIKeyBBUXTOUZNMWMGV-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-hydroxybutyl 4-formylbenzoate
CID 88931744
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-benzoylbenzoate?
The IUPAC name of 4-hydroxybutyl 4-benzoylbenzoate (CID 126720860) is 4-hydroxybutyl 4-benzoylbenzoate.
What is the SMILES notation for 4-hydroxybutyl 4-benzoylbenzoate?
The canonical SMILES for 4-hydroxybutyl 4-benzoylbenzoate is O=C(OCCCCO)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-hydroxybutyl 4-benzoylbenzoate?
The InChIKey is BBUXTOUZNMWMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-12-4-5-13-22-18(21)16-10-8-15(9-11-16)17(20)14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2.
What are the key properties of 4-hydroxybutyl 4-benzoylbenzoate?
4-hydroxybutyl 4-benzoylbenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-benzoylbenzoate is sourced from PubChem (CID 126720860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).