butyl 2-hydroxybenzoate;butyl pentanoate

C20H32O5 — CID 174922540

IUPACbutyl 2-hydroxybenzoate;butyl pentanoate
SMILESCCCCOC(=O)CCCC.CCCCOC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C9H18O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-3-5-7-9(10)11-8-6-4-2/h4-7,12H,2-3,8H2,1H3;3-8H2,1-2H3
InChIKeyQVQQQAANMIJLSF-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.87
Rot. Bonds10

About butyl 2-hydroxybenzoate;butyl pentanoate

butyl 2-hydroxybenzoate;butyl pentanoate (PubChem CID 174922540) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is butyl 2-hydroxybenzoate;butyl pentanoate.

Molecular Properties

Compound Namebutyl 2-hydroxybenzoate;butyl pentanoate
PubChem CID174922540
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namebutyl 2-hydroxybenzoate;butyl pentanoate
SMILESCCCCOC(=O)CCCC.CCCCOC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C9H18O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-3-5-7-9(10)11-8-6-4-2/h4-7,12H,2-3,8H2,1H3;3-8H2,1-2H3
InChIKeyQVQQQAANMIJLSF-UHFFFAOYSA-N
XLogP4.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
hexacosyl 2-hydroxybenzoate
CID 19044965
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
dibutyl benzene-1,2-dicarboxylate
CID 69108201
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxybenzoate;butyl pentanoate?
The IUPAC name of butyl 2-hydroxybenzoate;butyl pentanoate (CID 174922540) is butyl 2-hydroxybenzoate;butyl pentanoate.
What is the SMILES notation for butyl 2-hydroxybenzoate;butyl pentanoate?
The canonical SMILES for butyl 2-hydroxybenzoate;butyl pentanoate is CCCCOC(=O)CCCC.CCCCOC(=O)c1ccccc1O.
What is the InChIKey of butyl 2-hydroxybenzoate;butyl pentanoate?
The InChIKey is QVQQQAANMIJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C9H18O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-3-5-7-9(10)11-8-6-4-2/h4-7,12H,2-3,8H2,1H3;3-8H2,1-2H3.
What are the key properties of butyl 2-hydroxybenzoate;butyl pentanoate?
butyl 2-hydroxybenzoate;butyl pentanoate has a molecular weight of 352.47 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxybenzoate;butyl pentanoate is sourced from PubChem (CID 174922540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).