butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid

C15H20O7 — CID 159176473

IUPACbutyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
SMILESCCCCOC(=O)CO.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C6H12O3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;1-2-3-4-9-6(8)5-7/h2-5H,1H3,(H,10,11);7H,2-5H2,1H3
InChIKeyKMIORSNNSHOFDG-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.49
Rot. Bonds6

About butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid

butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid (PubChem CID 159176473) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Namebutyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
PubChem CID159176473
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namebutyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
SMILESCCCCOC(=O)CO.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C6H12O3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;1-2-3-4-9-6(8)5-7/h2-5H,1H3,(H,10,11);7H,2-5H2,1H3
InChIKeyKMIORSNNSHOFDG-UHFFFAOYSA-N
XLogP1.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.49
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

2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate
CID 23616323
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid?
The IUPAC name of butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid (CID 159176473) is butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid.
What is the SMILES notation for butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid?
The canonical SMILES for butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid is CCCCOC(=O)CO.COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid?
The InChIKey is KMIORSNNSHOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C6H12O3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;1-2-3-4-9-6(8)5-7/h2-5H,1H3,(H,10,11);7H,2-5H2,1H3.
What are the key properties of butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid?
butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 159176473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).