ethyl 4-(4,4-dimethylpentyl)benzoate

C16H24O2 — CID 59479842

IUPACethyl 4-(4,4-dimethylpentyl)benzoate
SMILESCCOC(=O)c1ccc(CCCC(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-5-18-15(17)14-10-8-13(9-11-14)7-6-12-16(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeyFALADSULZDNZQH-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-(4,4-dimethylpentyl)benzoate

ethyl 4-(4,4-dimethylpentyl)benzoate (PubChem CID 59479842) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 4-(4,4-dimethylpentyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4,4-dimethylpentyl)benzoate
PubChem CID59479842
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 4-(4,4-dimethylpentyl)benzoate
SMILESCCOC(=O)c1ccc(CCCC(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-5-18-15(17)14-10-8-13(9-11-14)7-6-12-16(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeyFALADSULZDNZQH-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[3-(dimethylamino)propyl]benzoate
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ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-dimethylpentyl)benzoate?
The IUPAC name of ethyl 4-(4,4-dimethylpentyl)benzoate (CID 59479842) is ethyl 4-(4,4-dimethylpentyl)benzoate.
What is the SMILES notation for ethyl 4-(4,4-dimethylpentyl)benzoate?
The canonical SMILES for ethyl 4-(4,4-dimethylpentyl)benzoate is CCOC(=O)c1ccc(CCCC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(4,4-dimethylpentyl)benzoate?
The InChIKey is FALADSULZDNZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-18-15(17)14-10-8-13(9-11-14)7-6-12-16(2,3)4/h8-11H,5-7,12H2,1-4H3.
What are the key properties of ethyl 4-(4,4-dimethylpentyl)benzoate?
ethyl 4-(4,4-dimethylpentyl)benzoate has a molecular weight of 248.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-dimethylpentyl)benzoate is sourced from PubChem (CID 59479842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).