ethyl 4-octoxybenzoate

C17H26O3 — CID 18955745

IUPACethyl 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19-4-2/h10-13H,3-9,14H2,1-2H3
InChIKeySICLJXQRMTVDED-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.60
Rot. Bonds10

About ethyl 4-octoxybenzoate

ethyl 4-octoxybenzoate (PubChem CID 18955745) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 4-octoxybenzoate.

Molecular Properties

Compound Nameethyl 4-octoxybenzoate
PubChem CID18955745
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19-4-2/h10-13H,3-9,14H2,1-2H3
InChIKeySICLJXQRMTVDED-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.60
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-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
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
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-octoxybenzoate?
The IUPAC name of ethyl 4-octoxybenzoate (CID 18955745) is ethyl 4-octoxybenzoate.
What is the SMILES notation for ethyl 4-octoxybenzoate?
The canonical SMILES for ethyl 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-octoxybenzoate?
The InChIKey is SICLJXQRMTVDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19-4-2/h10-13H,3-9,14H2,1-2H3.
What are the key properties of ethyl 4-octoxybenzoate?
ethyl 4-octoxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octoxybenzoate is sourced from PubChem (CID 18955745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).