ethyl 4-decoxy-2-hexoxybenzoate

C25H42O4 — CID 141156518

IUPACethyl 4-decoxy-2-hexoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC)c(OCCCCCC)c1
InChIInChI=1S/C25H42O4/c1-4-7-9-11-12-13-14-16-19-28-22-17-18-23(25(26)27-6-3)24(21-22)29-20-15-10-8-5-2/h17-18,21H,4-16,19-20H2,1-3H3
InChIKeyXDKXGJADTUHMKN-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.34
Rot. Bonds18

About ethyl 4-decoxy-2-hexoxybenzoate

ethyl 4-decoxy-2-hexoxybenzoate (PubChem CID 141156518) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is ethyl 4-decoxy-2-hexoxybenzoate.

Molecular Properties

Compound Nameethyl 4-decoxy-2-hexoxybenzoate
PubChem CID141156518
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Nameethyl 4-decoxy-2-hexoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC)c(OCCCCCC)c1
InChIInChI=1S/C25H42O4/c1-4-7-9-11-12-13-14-16-19-28-22-17-18-23(25(26)27-6-3)24(21-22)29-20-15-10-8-5-2/h17-18,21H,4-16,19-20H2,1-3H3
InChIKeyXDKXGJADTUHMKN-UHFFFAOYSA-N
XLogP7.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-2-hexoxybenzoic acid
CID 141156533
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
butyl 2-octoxybenzoate
CID 50943104
2,5-didodecoxybenzoic acid
CID 168826367
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 2-amino-3-octoxybenzoate
CID 115547094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-decoxy-2-hexoxybenzoate?
The IUPAC name of ethyl 4-decoxy-2-hexoxybenzoate (CID 141156518) is ethyl 4-decoxy-2-hexoxybenzoate.
What is the SMILES notation for ethyl 4-decoxy-2-hexoxybenzoate?
The canonical SMILES for ethyl 4-decoxy-2-hexoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCC)c(OCCCCCC)c1.
What is the InChIKey of ethyl 4-decoxy-2-hexoxybenzoate?
The InChIKey is XDKXGJADTUHMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-7-9-11-12-13-14-16-19-28-22-17-18-23(25(26)27-6-3)24(21-22)29-20-15-10-8-5-2/h17-18,21H,4-16,19-20H2,1-3H3.
What are the key properties of ethyl 4-decoxy-2-hexoxybenzoate?
ethyl 4-decoxy-2-hexoxybenzoate has a molecular weight of 406.61 g/mol, XLogP of 7.34, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decoxy-2-hexoxybenzoate is sourced from PubChem (CID 141156518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).