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

C23H38O2 — CID 118144565

IUPACethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate
SMILESCCCCCCCCc1ccccc1CCC(C)(CC)C(=O)OCC
InChIInChI=1S/C23H38O2/c1-5-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-23(4,6-2)22(24)25-7-3/h13-14,16-17H,5-12,15,18-19H2,1-4H3
InChIKeyQMQLYHRTKZVJRD-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.50
Rot. Bonds13

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

ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate (PubChem CID 118144565) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate
PubChem CID118144565
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Nameethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate
SMILESCCCCCCCCc1ccccc1CCC(C)(CC)C(=O)OCC
InChIInChI=1S/C23H38O2/c1-5-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-23(4,6-2)22(24)25-7-3/h13-14,16-17H,5-12,15,18-19H2,1-4H3
InChIKeyQMQLYHRTKZVJRD-UHFFFAOYSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.50
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

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1-dodecyl-2-hexylbenzene
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1-nonyl-2-pentylbenzene
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1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
zinc;1,2-di(tetradecyl)benzene;dicarbamothioate
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carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
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CID 141174443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate (CID 118144565) is ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate is CCCCCCCCc1ccccc1CCC(C)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate?
The InChIKey is QMQLYHRTKZVJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-23(4,6-2)22(24)25-7-3/h13-14,16-17H,5-12,15,18-19H2,1-4H3.
What are the key properties of ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate?
ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate has a molecular weight of 346.56 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-methyl-4-(2-octylphenyl)butanoate is sourced from PubChem (CID 118144565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).