ethyl 4-octylbenzoate

C17H26O2 — CID 19591720

IUPACethyl 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-4-2/h11-14H,3-10H2,1-2H3
InChIKeyPOSWANCOKFTNQZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.77
Rot. Bonds9

About ethyl 4-octylbenzoate

ethyl 4-octylbenzoate (PubChem CID 19591720) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl 4-octylbenzoate.

Molecular Properties

Compound Nameethyl 4-octylbenzoate
PubChem CID19591720
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-4-2/h11-14H,3-10H2,1-2H3
InChIKeyPOSWANCOKFTNQZ-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
2-octoxyethyl 4-butylbenzoate
CID 140608616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-octylbenzoate?
The IUPAC name of ethyl 4-octylbenzoate (CID 19591720) is ethyl 4-octylbenzoate.
What is the SMILES notation for ethyl 4-octylbenzoate?
The canonical SMILES for ethyl 4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-octylbenzoate?
The InChIKey is POSWANCOKFTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19-4-2/h11-14H,3-10H2,1-2H3.
What are the key properties of ethyl 4-octylbenzoate?
ethyl 4-octylbenzoate has a molecular weight of 262.39 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octylbenzoate is sourced from PubChem (CID 19591720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).