(2-butoxycarbonylphenyl) 2-hydroxybenzoate

C18H18O5 — CID 59687397

IUPAC(2-butoxycarbonylphenyl) 2-hydroxybenzoate
SMILESCCCCOC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C18H18O5/c1-2-3-12-22-17(20)14-9-5-7-11-16(14)23-18(21)13-8-4-6-10-15(13)19/h4-11,19H,2-3,12H2,1H3
InChIKeyGASOBDHOGITGSQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.57
Rot. Bonds6

About (2-butoxycarbonylphenyl) 2-hydroxybenzoate

(2-butoxycarbonylphenyl) 2-hydroxybenzoate (PubChem CID 59687397) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2-butoxycarbonylphenyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(2-butoxycarbonylphenyl) 2-hydroxybenzoate
PubChem CID59687397
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2-butoxycarbonylphenyl) 2-hydroxybenzoate
SMILESCCCCOC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C18H18O5/c1-2-3-12-22-17(20)14-9-5-7-11-16(14)23-18(21)13-8-4-6-10-15(13)19/h4-11,19H,2-3,12H2,1H3
InChIKeyGASOBDHOGITGSQ-UHFFFAOYSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
[2-(2-hydroxyethoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 59101861
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
[2-[2-(diethylamino)ethoxycarbonyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 168984736
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965

Frequently Asked Questions

What is the IUPAC name of (2-butoxycarbonylphenyl) 2-hydroxybenzoate?
The IUPAC name of (2-butoxycarbonylphenyl) 2-hydroxybenzoate (CID 59687397) is (2-butoxycarbonylphenyl) 2-hydroxybenzoate.
What is the SMILES notation for (2-butoxycarbonylphenyl) 2-hydroxybenzoate?
The canonical SMILES for (2-butoxycarbonylphenyl) 2-hydroxybenzoate is CCCCOC(=O)c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of (2-butoxycarbonylphenyl) 2-hydroxybenzoate?
The InChIKey is GASOBDHOGITGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-3-12-22-17(20)14-9-5-7-11-16(14)23-18(21)13-8-4-6-10-15(13)19/h4-11,19H,2-3,12H2,1H3.
What are the key properties of (2-butoxycarbonylphenyl) 2-hydroxybenzoate?
(2-butoxycarbonylphenyl) 2-hydroxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxycarbonylphenyl) 2-hydroxybenzoate is sourced from PubChem (CID 59687397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).