ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate

C21H26O3 — CID 139312454

IUPACethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCC(C)C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-4-23-21(22)19-9-7-17(8-10-19)18-11-13-20(14-12-18)24-15-5-6-16(2)3/h7-14,16H,4-6,15H2,1-3H3
InChIKeyBOAAOPCQUGZCGJ-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.35
Rot. Bonds8

About ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate

ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate (PubChem CID 139312454) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
PubChem CID139312454
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCC(C)C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-4-23-21(22)19-9-7-17(8-10-19)18-11-13-20(14-12-18)24-15-5-6-16(2)3/h7-14,16H,4-6,15H2,1-3H3
InChIKeyBOAAOPCQUGZCGJ-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.35
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

ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
4-(4-methylpentoxy)benzoic acid
CID 22645282
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate (CID 139312454) is ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCC(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate?
The InChIKey is BOAAOPCQUGZCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-23-21(22)19-9-7-17(8-10-19)18-11-13-20(14-12-18)24-15-5-6-16(2)3/h7-14,16H,4-6,15H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate?
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate has a molecular weight of 326.44 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate is sourced from PubChem (CID 139312454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).