butyl 4-hydroxybenzoate;2-hydroxybenzamide

C18H21NO5 — CID 67614502

IUPACbutyl 4-hydroxybenzoate;2-hydroxybenzamide
SMILESCCCCOC(=O)c1ccc(O)cc1.NC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C7H7NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;8-7(10)5-3-1-2-4-6(5)9/h4-7,12H,2-3,8H2,1H3;1-4,9H,(H2,8,10)
InChIKeyPKGSFOAIYRPGEP-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.84
Rot. Bonds5

About butyl 4-hydroxybenzoate;2-hydroxybenzamide

butyl 4-hydroxybenzoate;2-hydroxybenzamide (PubChem CID 67614502) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is butyl 4-hydroxybenzoate;2-hydroxybenzamide.

Molecular Properties

Compound Namebutyl 4-hydroxybenzoate;2-hydroxybenzamide
PubChem CID67614502
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namebutyl 4-hydroxybenzoate;2-hydroxybenzamide
SMILESCCCCOC(=O)c1ccc(O)cc1.NC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C7H7NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;8-7(10)5-3-1-2-4-6(5)9/h4-7,12H,2-3,8H2,1H3;1-4,9H,(H2,8,10)
InChIKeyPKGSFOAIYRPGEP-UHFFFAOYSA-N
XLogP2.84
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 2-[(4-hydroxybenzoyl)oxymethyl]benzoate
CID 11681436
butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 155166491
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
butane;docosyl 4-hydroxybenzoate
CID 175271638
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
(111C)butyl benzoate
CID 11994383
ethane;hexane;2-hydroxybenzamide
CID 143703157
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxybenzoate;2-hydroxybenzamide?
The IUPAC name of butyl 4-hydroxybenzoate;2-hydroxybenzamide (CID 67614502) is butyl 4-hydroxybenzoate;2-hydroxybenzamide.
What is the SMILES notation for butyl 4-hydroxybenzoate;2-hydroxybenzamide?
The canonical SMILES for butyl 4-hydroxybenzoate;2-hydroxybenzamide is CCCCOC(=O)c1ccc(O)cc1.NC(=O)c1ccccc1O.
What is the InChIKey of butyl 4-hydroxybenzoate;2-hydroxybenzamide?
The InChIKey is PKGSFOAIYRPGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C7H7NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;8-7(10)5-3-1-2-4-6(5)9/h4-7,12H,2-3,8H2,1H3;1-4,9H,(H2,8,10).
What are the key properties of butyl 4-hydroxybenzoate;2-hydroxybenzamide?
butyl 4-hydroxybenzoate;2-hydroxybenzamide has a molecular weight of 331.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxybenzoate;2-hydroxybenzamide is sourced from PubChem (CID 67614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).