ethyl 2-methyl-4-(4-octylphenyl)benzoate

C24H32O2 — CID 25259037

IUPACethyl 2-methyl-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC)c(C)c2)cc1
InChIInChI=1S/C24H32O2/c1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-23(19(3)18-22)24(25)26-5-2/h12-18H,4-11H2,1-3H3
InChIKeyRZGKBILCHWNJLD-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.74
Rot. Bonds10

About ethyl 2-methyl-4-(4-octylphenyl)benzoate

ethyl 2-methyl-4-(4-octylphenyl)benzoate (PubChem CID 25259037) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl 2-methyl-4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(4-octylphenyl)benzoate
PubChem CID25259037
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Nameethyl 2-methyl-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC)c(C)c2)cc1
InChIInChI=1S/C24H32O2/c1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-23(19(3)18-22)24(25)26-5-2/h12-18H,4-11H2,1-3H3
InChIKeyRZGKBILCHWNJLD-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 68944659
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
ethyl 4-octylbenzoate
CID 19591720
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
4-hexadecyl-2-methylbenzoic acid
CID 57019926
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(4-octylphenyl)benzoate?
The IUPAC name of ethyl 2-methyl-4-(4-octylphenyl)benzoate (CID 25259037) is ethyl 2-methyl-4-(4-octylphenyl)benzoate.
What is the SMILES notation for ethyl 2-methyl-4-(4-octylphenyl)benzoate?
The canonical SMILES for ethyl 2-methyl-4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCC)c(C)c2)cc1.
What is the InChIKey of ethyl 2-methyl-4-(4-octylphenyl)benzoate?
The InChIKey is RZGKBILCHWNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-23(19(3)18-22)24(25)26-5-2/h12-18H,4-11H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-(4-octylphenyl)benzoate?
ethyl 2-methyl-4-(4-octylphenyl)benzoate has a molecular weight of 352.52 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(4-octylphenyl)benzoate is sourced from PubChem (CID 25259037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).