butyl 2-hydroxybenzoate;carbonic acid

C12H16O6 — CID 146405927

IUPACbutyl 2-hydroxybenzoate;carbonic acid
SMILESCCCCOC(=O)c1ccccc1O.O=C(O)O
InChIInChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;2-1(3)4/h4-7,12H,2-3,8H2,1H3;(H2,2,3,4)
InChIKeyOIACJYVUGQMLIU-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.57
Rot. Bonds4

About butyl 2-hydroxybenzoate;carbonic acid

butyl 2-hydroxybenzoate;carbonic acid (PubChem CID 146405927) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is butyl 2-hydroxybenzoate;carbonic acid.

Molecular Properties

Compound Namebutyl 2-hydroxybenzoate;carbonic acid
PubChem CID146405927
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namebutyl 2-hydroxybenzoate;carbonic acid
SMILESCCCCOC(=O)c1ccccc1O.O=C(O)O
InChIInChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;2-1(3)4/h4-7,12H,2-3,8H2,1H3;(H2,2,3,4)
InChIKeyOIACJYVUGQMLIU-UHFFFAOYSA-N
XLogP2.57
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.57
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

benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
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 butyl 2-hydroxybenzoate;carbonic acid?
The IUPAC name of butyl 2-hydroxybenzoate;carbonic acid (CID 146405927) is butyl 2-hydroxybenzoate;carbonic acid.
What is the SMILES notation for butyl 2-hydroxybenzoate;carbonic acid?
The canonical SMILES for butyl 2-hydroxybenzoate;carbonic acid is CCCCOC(=O)c1ccccc1O.O=C(O)O.
What is the InChIKey of butyl 2-hydroxybenzoate;carbonic acid?
The InChIKey is OIACJYVUGQMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;2-1(3)4/h4-7,12H,2-3,8H2,1H3;(H2,2,3,4).
What are the key properties of butyl 2-hydroxybenzoate;carbonic acid?
butyl 2-hydroxybenzoate;carbonic acid has a molecular weight of 256.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxybenzoate;carbonic acid is sourced from PubChem (CID 146405927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).