butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate

C21H26O6 — CID 155166491

IUPACbutyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
SMILESCC(C)OC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C10H12O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-3-5-9(11)6-4-8/h4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3
InChIKeyBBNUWRWJXCPZME-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.31
Rot. Bonds6

About butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate

butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate (PubChem CID 155166491) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
PubChem CID155166491
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namebutyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
SMILESCC(C)OC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C10H12O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-3-5-9(11)6-4-8/h4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3
InChIKeyBBNUWRWJXCPZME-UHFFFAOYSA-N
XLogP4.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxybenzoate;2-hydroxybenzamide
CID 67614502
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
butyl 2-[(4-hydroxybenzoyl)oxymethyl]benzoate
CID 11681436
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
dibutyl benzene-1,2-dicarboxylate
CID 69108201
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate?
The IUPAC name of butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate (CID 155166491) is butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate.
What is the SMILES notation for butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate?
The canonical SMILES for butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate is CC(C)OC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccccc1O.
What is the InChIKey of butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate?
The InChIKey is BBNUWRWJXCPZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C10H12O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-3-5-9(11)6-4-8/h4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3.
What are the key properties of butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate?
butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate has a molecular weight of 374.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 155166491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).