ethyl 4-(2-octoxyethoxy)benzoate

C19H30O4 — CID 10064743

IUPACethyl 4-(2-octoxyethoxy)benzoate
SMILESCCCCCCCCOCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H30O4/c1-3-5-6-7-8-9-14-21-15-16-23-18-12-10-17(11-13-18)19(20)22-4-2/h10-13H,3-9,14-16H2,1-2H3
InChIKeyZAMLXLDLFRQDJL-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.62
Rot. Bonds13

About ethyl 4-(2-octoxyethoxy)benzoate

ethyl 4-(2-octoxyethoxy)benzoate (PubChem CID 10064743) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 4-(2-octoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-octoxyethoxy)benzoate
PubChem CID10064743
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nameethyl 4-(2-octoxyethoxy)benzoate
SMILESCCCCCCCCOCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H30O4/c1-3-5-6-7-8-9-14-21-15-16-23-18-12-10-17(11-13-18)19(20)22-4-2/h10-13H,3-9,14-16H2,1-2H3
InChIKeyZAMLXLDLFRQDJL-UHFFFAOYSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.62
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

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2-methoxyethyl 4-decoxybenzoate
CID 54021370
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-octoxyethoxy)benzoate?
The IUPAC name of ethyl 4-(2-octoxyethoxy)benzoate (CID 10064743) is ethyl 4-(2-octoxyethoxy)benzoate.
What is the SMILES notation for ethyl 4-(2-octoxyethoxy)benzoate?
The canonical SMILES for ethyl 4-(2-octoxyethoxy)benzoate is CCCCCCCCOCCOc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-octoxyethoxy)benzoate?
The InChIKey is ZAMLXLDLFRQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-5-6-7-8-9-14-21-15-16-23-18-12-10-17(11-13-18)19(20)22-4-2/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of ethyl 4-(2-octoxyethoxy)benzoate?
ethyl 4-(2-octoxyethoxy)benzoate has a molecular weight of 322.45 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-octoxyethoxy)benzoate is sourced from PubChem (CID 10064743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).