butyl 10-(2-hydroxy-3-methylphenyl)undecanoate

C22H36O3 — CID 154106292

IUPACbutyl 10-(2-hydroxy-3-methylphenyl)undecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)c1cccc(C)c1O
InChIInChI=1S/C22H36O3/c1-4-5-17-25-21(23)16-11-9-7-6-8-10-13-18(2)20-15-12-14-19(3)22(20)24/h12,14-15,18,24H,4-11,13,16-17H2,1-3H3
InChIKeyALRJCPJYGRNLKT-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.27
Rot. Bonds13

About butyl 10-(2-hydroxy-3-methylphenyl)undecanoate

butyl 10-(2-hydroxy-3-methylphenyl)undecanoate (PubChem CID 154106292) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is butyl 10-(2-hydroxy-3-methylphenyl)undecanoate.

Molecular Properties

Compound Namebutyl 10-(2-hydroxy-3-methylphenyl)undecanoate
PubChem CID154106292
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namebutyl 10-(2-hydroxy-3-methylphenyl)undecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)c1cccc(C)c1O
InChIInChI=1S/C22H36O3/c1-4-5-17-25-21(23)16-11-9-7-6-8-10-13-18(2)20-15-12-14-19(3)22(20)24/h12,14-15,18,24H,4-11,13,16-17H2,1-3H3
InChIKeyALRJCPJYGRNLKT-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenylhexyl hexanoate
CID 101292580
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
dibutyl heptadecanedioate
CID 87117348
dibutyl 2-methyldodecanedioate
CID 87116818
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456

Frequently Asked Questions

What is the IUPAC name of butyl 10-(2-hydroxy-3-methylphenyl)undecanoate?
The IUPAC name of butyl 10-(2-hydroxy-3-methylphenyl)undecanoate (CID 154106292) is butyl 10-(2-hydroxy-3-methylphenyl)undecanoate.
What is the SMILES notation for butyl 10-(2-hydroxy-3-methylphenyl)undecanoate?
The canonical SMILES for butyl 10-(2-hydroxy-3-methylphenyl)undecanoate is CCCCOC(=O)CCCCCCCCC(C)c1cccc(C)c1O.
What is the InChIKey of butyl 10-(2-hydroxy-3-methylphenyl)undecanoate?
The InChIKey is ALRJCPJYGRNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-5-17-25-21(23)16-11-9-7-6-8-10-13-18(2)20-15-12-14-19(3)22(20)24/h12,14-15,18,24H,4-11,13,16-17H2,1-3H3.
What are the key properties of butyl 10-(2-hydroxy-3-methylphenyl)undecanoate?
butyl 10-(2-hydroxy-3-methylphenyl)undecanoate has a molecular weight of 348.53 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 10-(2-hydroxy-3-methylphenyl)undecanoate is sourced from PubChem (CID 154106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).