2-(7-methyloctoxy)ethyl 2-butylbenzoate

C22H36O3 — CID 140608631

IUPAC2-(7-methyloctoxy)ethyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)OCCOCCCCCCC(C)C
InChIInChI=1S/C22H36O3/c1-4-5-13-20-14-9-10-15-21(20)22(23)25-18-17-24-16-11-7-6-8-12-19(2)3/h9-10,14-15,19H,4-8,11-13,16-18H2,1-3H3
InChIKeyLJWUZPSSLBWNES-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.81
Rot. Bonds14

About 2-(7-methyloctoxy)ethyl 2-butylbenzoate

2-(7-methyloctoxy)ethyl 2-butylbenzoate (PubChem CID 140608631) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-(7-methyloctoxy)ethyl 2-butylbenzoate.

Molecular Properties

Compound Name2-(7-methyloctoxy)ethyl 2-butylbenzoate
PubChem CID140608631
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-(7-methyloctoxy)ethyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)OCCOCCCCCCC(C)C
InChIInChI=1S/C22H36O3/c1-4-5-13-20-14-9-10-15-21(20)22(23)25-18-17-24-16-11-7-6-8-12-19(2)3/h9-10,14-15,19H,4-8,11-13,16-18H2,1-3H3
InChIKeyLJWUZPSSLBWNES-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxyethyl 2-propylbenzoate
CID 140608686
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-nonoxyethyl 2-methylbenzoate
CID 140608638
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
octyl 2-propylbenzoate
CID 20558589
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctoxy)ethyl 2-butylbenzoate?
The IUPAC name of 2-(7-methyloctoxy)ethyl 2-butylbenzoate (CID 140608631) is 2-(7-methyloctoxy)ethyl 2-butylbenzoate.
What is the SMILES notation for 2-(7-methyloctoxy)ethyl 2-butylbenzoate?
The canonical SMILES for 2-(7-methyloctoxy)ethyl 2-butylbenzoate is CCCCc1ccccc1C(=O)OCCOCCCCCCC(C)C.
What is the InChIKey of 2-(7-methyloctoxy)ethyl 2-butylbenzoate?
The InChIKey is LJWUZPSSLBWNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-5-13-20-14-9-10-15-21(20)22(23)25-18-17-24-16-11-7-6-8-12-19(2)3/h9-10,14-15,19H,4-8,11-13,16-18H2,1-3H3.
What are the key properties of 2-(7-methyloctoxy)ethyl 2-butylbenzoate?
2-(7-methyloctoxy)ethyl 2-butylbenzoate has a molecular weight of 348.53 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctoxy)ethyl 2-butylbenzoate is sourced from PubChem (CID 140608631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).