butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate

C46H54O14 — CID 69422988

IUPACbutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate
SMILESCC(O)Oc1ccccc1.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C10H12O3.C9H10O3.C8H8O3.C8H10O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;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)6-4-2-3-5-7(6)9;1-7(9)10-8-5-3-2-4-6-8/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2-5,9H,1H3;2-7,9H,1H3
InChIKeyOLFMJHOTEUZHEZ-UHFFFAOYSA-N
MW830.92 g/mol
LogP8.46
Rot. Bonds12

About butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate

butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate (PubChem CID 69422988) has the molecular formula C46H54O14 and a molecular weight of 830.92 g/mol. Its IUPAC name is butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate
PubChem CID69422988
Molecular FormulaC46H54O14
Molecular Weight830.92 g/mol
Exact Mass830.35
IUPAC Namebutyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate
SMILESCC(O)Oc1ccccc1.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1ccccc1O
InChIInChI=1S/C11H14O3.C10H12O3.C9H10O3.C8H8O3.C8H10O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;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)6-4-2-3-5-7(6)9;1-7(9)10-8-5-3-2-4-6-8/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2-5,9H,1H3;2-7,9H,1H3
InChIKeyOLFMJHOTEUZHEZ-UHFFFAOYSA-N
XLogP8.46
TPSA215.58 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.92
LogP ≤ 58.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
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
potassium;pentane;propyl 2-hydroxybenzoate
CID 174816717
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
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate?
The IUPAC name of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate (CID 69422988) is butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate.
What is the SMILES notation for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate?
The canonical SMILES for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate is CC(O)Oc1ccccc1.CCCCOC(=O)c1ccccc1O.CCCOC(=O)c1ccccc1O.CCOC(=O)c1ccccc1O.COC(=O)c1ccccc1O.
What is the InChIKey of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate?
The InChIKey is OLFMJHOTEUZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C10H12O3.C9H10O3.C8H8O3.C8H10O2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;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)6-4-2-3-5-7(6)9;1-7(9)10-8-5-3-2-4-6-8/h4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;3-6,10H,2H2,1H3;2-5,9H,1H3;2-7,9H,1H3.
What are the key properties of butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate?
butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate has a molecular weight of 830.92 g/mol, XLogP of 8.46, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxybenzoate;ethyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate;1-phenoxyethanol;propyl 2-hydroxybenzoate is sourced from PubChem (CID 69422988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).