butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate

C88H104O27 — CID 165064348

IUPACbutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate
SMILESCC(C)OC(=O)c1ccccc1O.CCCCCCOC(=O)c1ccccc1O.CCCCCOC(=O)c1ccccc1O.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1cccc(O)c1.COC(=O)c1ccccc1O.O=C(O)c1cccc(O)c1
InChIInChI=1S/C13H18O3.C12H16O3.C11H14O3.2C10H12O3.C9H10O3.2C8H8O3.C7H6O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-5-3-4-6-9(8)11;1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-11-8(10)6-3-2-4-7(9)5-6;1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-2-5(4-6)7(9)10/h5-6,8-9,14H,2-4,7,10H2,1H3;4-5,7-8,13H,2-3,6,9H2,1H3;4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2*2-5,9H,1H3;1-4,8H,(H,9,10)
InChIKeyRSLHUZYGTDDBCW-UHFFFAOYSA-N
MW1593.77 g/mol
LogP17.15
Rot. Bonds25

About butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate

butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate (PubChem CID 165064348) has the molecular formula C88H104O27 and a molecular weight of 1593.77 g/mol. Its IUPAC name is butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate
PubChem CID165064348
Molecular FormulaC88H104O27
Molecular Weight1593.77 g/mol
Exact Mass1592.68
IUPAC Namebutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate
SMILESCC(C)OC(=O)c1ccccc1O.CCCCCCOC(=O)c1ccccc1O.CCCCCOC(=O)c1ccccc1O.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1cccc(O)c1.COC(=O)c1ccccc1O.O=C(O)c1cccc(O)c1
InChIInChI=1S/C13H18O3.C12H16O3.C11H14O3.2C10H12O3.C9H10O3.2C8H8O3.C7H6O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-5-3-4-6-9(8)11;1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-11-8(10)6-3-2-4-7(9)5-6;1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-2-5(4-6)7(9)10/h5-6,8-9,14H,2-4,7,10H2,1H3;4-5,7-8,13H,2-3,6,9H2,1H3;4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2*2-5,9H,1H3;1-4,8H,(H,9,10)
InChIKeyRSLHUZYGTDDBCW-UHFFFAOYSA-N
XLogP17.15
TPSA429.77 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.77
LogP ≤ 517.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate?
The IUPAC name of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate (CID 165064348) is butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate.
What is the SMILES notation for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate?
The canonical SMILES for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate is CC(C)OC(=O)c1ccccc1O.CCCCCCOC(=O)c1ccccc1O.CCCCCOC(=O)c1ccccc1O.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1cccc(O)c1.COC(=O)c1ccccc1O.O=C(O)c1cccc(O)c1.
What is the InChIKey of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate?
The InChIKey is RSLHUZYGTDDBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C12H16O3.C11H14O3.2C10H12O3.C9H10O3.2C8H8O3.C7H6O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14;1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13;1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;1-7(2)13-10(12)8-5-3-4-6-9(8)11;1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2-12-9(11)7-5-3-4-6-8(7)10;1-11-8(10)6-3-2-4-7(9)5-6;1-11-8(10)6-4-2-3-5-7(6)9;8-6-3-1-2-5(4-6)7(9)10/h5-6,8-9,14H,2-4,7,10H2,1H3;4-5,7-8,13H,2-3,6,9H2,1H3;4-7,12H,2-3,8H2,1H3;3-7,11H,1-2H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2*2-5,9H,1H3;1-4,8H,(H,9,10).
What are the key properties of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate?
butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate has a molecular weight of 1593.77 g/mol, XLogP of 17.15, 25 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;hexyl 2-hydroxybenzoate;3-hydroxybenzoic acid;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;pentyl 2-hydroxybenzoate;propan-2-yl 2-hydroxybenzoate;propyl 2-hydroxybenzoate is sourced from PubChem (CID 165064348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).