4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol

C26H30O7 — CID 70601165

IUPAC4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
SMILESCCCCCc1ccc(O)cc1.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C11H16O.C8H8O3.C7H6O3/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10/h6-9,12H,2-5H2,1H3;2-5H,1H3,(H,9,10);1-4,8H,(H,9,10)
InChIKeyIYVQQMAPUZBERI-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.61
Rot. Bonds7

About 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol

4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol (PubChem CID 70601165) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol.

Molecular Properties

Compound Name4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
PubChem CID70601165
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
SMILESCCCCCc1ccc(O)cc1.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C11H16O.C8H8O3.C7H6O3/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10/h6-9,12H,2-5H2,1H3;2-5H,1H3,(H,9,10);1-4,8H,(H,9,10)
InChIKeyIYVQQMAPUZBERI-UHFFFAOYSA-N
XLogP5.61
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
4-(4-dodecylphenoxy)phenol
CID 134258509
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol?
The IUPAC name of 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol (CID 70601165) is 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol.
What is the SMILES notation for 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol?
The canonical SMILES for 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol is CCCCCc1ccc(O)cc1.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol?
The InChIKey is IYVQQMAPUZBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C8H8O3.C7H6O3/c1-2-3-4-5-10-6-8-11(12)9-7-10;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10/h6-9,12H,2-5H2,1H3;2-5H,1H3,(H,9,10);1-4,8H,(H,9,10).
What are the key properties of 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol?
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol has a molecular weight of 454.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol is sourced from PubChem (CID 70601165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).