benzene;butyl 2-hydroxybenzoate;carbonic acid

C18H22O6 — CID 158989973

IUPACbenzene;butyl 2-hydroxybenzoate;carbonic acid
SMILESCCCCOC(=O)c1ccccc1O.O=C(O)O.c1ccccc1
InChIInChI=1S/C11H14O3.C6H6.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-2-4-6-5-3-1;2-1(3)4/h4-7,12H,2-3,8H2,1H3;1-6H;(H2,2,3,4)
InChIKeyJQAPNCPYIMHJRG-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.26
Rot. Bonds4

About benzene;butyl 2-hydroxybenzoate;carbonic acid

benzene;butyl 2-hydroxybenzoate;carbonic acid (PubChem CID 158989973) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzene;butyl 2-hydroxybenzoate;carbonic acid.

Molecular Properties

Compound Namebenzene;butyl 2-hydroxybenzoate;carbonic acid
PubChem CID158989973
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namebenzene;butyl 2-hydroxybenzoate;carbonic acid
SMILESCCCCOC(=O)c1ccccc1O.O=C(O)O.c1ccccc1
InChIInChI=1S/C11H14O3.C6H6.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-2-4-6-5-3-1;2-1(3)4/h4-7,12H,2-3,8H2,1H3;1-6H;(H2,2,3,4)
InChIKeyJQAPNCPYIMHJRG-UHFFFAOYSA-N
XLogP4.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
dibutyl benzene-1,2-dicarboxylate
CID 69108201
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397

Frequently Asked Questions

What is the IUPAC name of benzene;butyl 2-hydroxybenzoate;carbonic acid?
The IUPAC name of benzene;butyl 2-hydroxybenzoate;carbonic acid (CID 158989973) is benzene;butyl 2-hydroxybenzoate;carbonic acid.
What is the SMILES notation for benzene;butyl 2-hydroxybenzoate;carbonic acid?
The canonical SMILES for benzene;butyl 2-hydroxybenzoate;carbonic acid is CCCCOC(=O)c1ccccc1O.O=C(O)O.c1ccccc1.
What is the InChIKey of benzene;butyl 2-hydroxybenzoate;carbonic acid?
The InChIKey is JQAPNCPYIMHJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C6H6.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-2-4-6-5-3-1;2-1(3)4/h4-7,12H,2-3,8H2,1H3;1-6H;(H2,2,3,4).
What are the key properties of benzene;butyl 2-hydroxybenzoate;carbonic acid?
benzene;butyl 2-hydroxybenzoate;carbonic acid has a molecular weight of 334.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butyl 2-hydroxybenzoate;carbonic acid is sourced from PubChem (CID 158989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).