phenyl 2-butylbenzoate

C17H18O2 — CID 22439993

IUPACphenyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H18O2/c1-2-3-9-14-10-7-8-13-16(14)17(18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyXRYBRXFRTVEUMW-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.25
Rot. Bonds5

About phenyl 2-butylbenzoate

phenyl 2-butylbenzoate (PubChem CID 22439993) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is phenyl 2-butylbenzoate.

Molecular Properties

Compound Namephenyl 2-butylbenzoate
PubChem CID22439993
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Namephenyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H18O2/c1-2-3-9-14-10-7-8-13-16(14)17(18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyXRYBRXFRTVEUMW-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-butyl-4-hydroxybenzoate
CID 174424023
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
(4-pentylphenyl) 2-propylbenzoate
CID 135341256
[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
CID 19824484
azane;2-butylbenzoic acid
CID 174819524
phenyl 2-(chloromethyl)benzoate
CID 19609280
2-docosylbenzenecarboperoxoic acid
CID 90868590
4-(2-propylbenzoyl)oxybenzenesulfonic acid
CID 56636055
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
2-butylbenzamide
CID 15468173
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967

Frequently Asked Questions

What is the IUPAC name of phenyl 2-butylbenzoate?
The IUPAC name of phenyl 2-butylbenzoate (CID 22439993) is phenyl 2-butylbenzoate.
What is the SMILES notation for phenyl 2-butylbenzoate?
The canonical SMILES for phenyl 2-butylbenzoate is CCCCc1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-butylbenzoate?
The InChIKey is XRYBRXFRTVEUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-3-9-14-10-7-8-13-16(14)17(18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of phenyl 2-butylbenzoate?
phenyl 2-butylbenzoate has a molecular weight of 254.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-butylbenzoate is sourced from PubChem (CID 22439993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).