methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate

C27H36O5 — CID 150947943

IUPACmethyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
SMILESCCCCCCCCCCCCc1c(OC(=O)O)cccc1-c1ccccc1C(=O)OC
InChIInChI=1S/C27H36O5/c1-3-4-5-6-7-8-9-10-11-12-17-23-21(19-15-20-25(23)32-27(29)30)22-16-13-14-18-24(22)26(28)31-2/h13-16,18-20H,3-12,17H2,1-2H3,(H,29,30)
InChIKeyLJLRMFOLGCCGQO-UHFFFAOYSA-N
MW440.58 g/mol
LogP7.66
Rot. Bonds14

About methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate

methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate (PubChem CID 150947943) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
PubChem CID150947943
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Namemethyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
SMILESCCCCCCCCCCCCc1c(OC(=O)O)cccc1-c1ccccc1C(=O)OC
InChIInChI=1S/C27H36O5/c1-3-4-5-6-7-8-9-10-11-12-17-23-21(19-15-20-25(23)32-27(29)30)22-16-13-14-18-24(22)26(28)31-2/h13-16,18-20H,3-12,17H2,1-2H3,(H,29,30)
InChIKeyLJLRMFOLGCCGQO-UHFFFAOYSA-N
XLogP7.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate?
The IUPAC name of methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate (CID 150947943) is methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate.
What is the SMILES notation for methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate?
The canonical SMILES for methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate is CCCCCCCCCCCCc1c(OC(=O)O)cccc1-c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate?
The InChIKey is LJLRMFOLGCCGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-3-4-5-6-7-8-9-10-11-12-17-23-21(19-15-20-25(23)32-27(29)30)22-16-13-14-18-24(22)26(28)31-2/h13-16,18-20H,3-12,17H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate?
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate has a molecular weight of 440.58 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate is sourced from PubChem (CID 150947943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).