(4-pentylphenyl) 2-propylbenzoate

C21H26O2 — CID 135341256

IUPAC(4-pentylphenyl) 2-propylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccccc2CCC)cc1
InChIInChI=1S/C21H26O2/c1-3-5-6-10-17-13-15-19(16-14-17)23-21(22)20-12-8-7-11-18(20)9-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyDGADCXBJXRREKY-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.59
Rot. Bonds8

About (4-pentylphenyl) 2-propylbenzoate

(4-pentylphenyl) 2-propylbenzoate (PubChem CID 135341256) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (4-pentylphenyl) 2-propylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 2-propylbenzoate
PubChem CID135341256
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(4-pentylphenyl) 2-propylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccccc2CCC)cc1
InChIInChI=1S/C21H26O2/c1-3-5-6-10-17-13-15-19(16-14-17)23-21(22)20-12-8-7-11-18(20)9-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyDGADCXBJXRREKY-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-butylbenzoate
CID 22439993
[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
CID 19824484
4-(2-propylbenzoyl)oxybenzenesulfonic acid
CID 56636055
butyl 2-propylbenzoate
CID 20558593
bis(4-pentylphenyl) perylene-3,9-dicarboxylate
CID 118488477
(4-decylphenyl) acetate
CID 57064765
phenyl 4-octadecylbenzoate
CID 23321542
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
octyl 2-propylbenzoate
CID 20558589
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
2-docosylbenzenecarboperoxoic acid
CID 90868590
(4-methylphenyl) 4-pentylbenzoate
CID 22089472

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 2-propylbenzoate?
The IUPAC name of (4-pentylphenyl) 2-propylbenzoate (CID 135341256) is (4-pentylphenyl) 2-propylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 2-propylbenzoate?
The canonical SMILES for (4-pentylphenyl) 2-propylbenzoate is CCCCCc1ccc(OC(=O)c2ccccc2CCC)cc1.
What is the InChIKey of (4-pentylphenyl) 2-propylbenzoate?
The InChIKey is DGADCXBJXRREKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-5-6-10-17-13-15-19(16-14-17)23-21(22)20-12-8-7-11-18(20)9-4-2/h7-8,11-16H,3-6,9-10H2,1-2H3.
What are the key properties of (4-pentylphenyl) 2-propylbenzoate?
(4-pentylphenyl) 2-propylbenzoate has a molecular weight of 310.44 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 2-propylbenzoate is sourced from PubChem (CID 135341256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).