octyl 4-butylbenzoate

C19H30O2 — CID 518663

IUPACoctyl 4-butylbenzoate
SMILESCCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C19H30O2/c1-3-5-7-8-9-10-16-21-19(20)18-14-12-17(13-15-18)11-6-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyWOHCEFXPFWWXKJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.55
Rot. Bonds11

About octyl 4-butylbenzoate

octyl 4-butylbenzoate (PubChem CID 518663) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is octyl 4-butylbenzoate.

Molecular Properties

Compound Nameoctyl 4-butylbenzoate
PubChem CID518663
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameoctyl 4-butylbenzoate
SMILESCCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C19H30O2/c1-3-5-7-8-9-10-16-21-19(20)18-14-12-17(13-15-18)11-6-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyWOHCEFXPFWWXKJ-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.55
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

hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
ethyl 4-octylbenzoate
CID 19591720
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of octyl 4-butylbenzoate?
The IUPAC name of octyl 4-butylbenzoate (CID 518663) is octyl 4-butylbenzoate.
What is the SMILES notation for octyl 4-butylbenzoate?
The canonical SMILES for octyl 4-butylbenzoate is CCCCCCCCOC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of octyl 4-butylbenzoate?
The InChIKey is WOHCEFXPFWWXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-5-7-8-9-10-16-21-19(20)18-14-12-17(13-15-18)11-6-4-2/h12-15H,3-11,16H2,1-2H3.
What are the key properties of octyl 4-butylbenzoate?
octyl 4-butylbenzoate has a molecular weight of 290.45 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-butylbenzoate is sourced from PubChem (CID 518663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).