(4-propylphenyl) 4-heptylbenzoate

C23H30O2 — CID 3019413

IUPAC(4-propylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-6-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(9-4-2)14-18-22/h11-18H,3-10H2,1-2H3
InChIKeyOUSRURSEKXEDCJ-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.37
Rot. Bonds10

About (4-propylphenyl) 4-heptylbenzoate

(4-propylphenyl) 4-heptylbenzoate (PubChem CID 3019413) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (4-propylphenyl) 4-heptylbenzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-heptylbenzoate
PubChem CID3019413
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(4-propylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-6-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(9-4-2)14-18-22/h11-18H,3-10H2,1-2H3
InChIKeyOUSRURSEKXEDCJ-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-heptylbenzoate?
The IUPAC name of (4-propylphenyl) 4-heptylbenzoate (CID 3019413) is (4-propylphenyl) 4-heptylbenzoate.
What is the SMILES notation for (4-propylphenyl) 4-heptylbenzoate?
The canonical SMILES for (4-propylphenyl) 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-heptylbenzoate?
The InChIKey is OUSRURSEKXEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-5-6-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(9-4-2)14-18-22/h11-18H,3-10H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-heptylbenzoate?
(4-propylphenyl) 4-heptylbenzoate has a molecular weight of 338.49 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-heptylbenzoate is sourced from PubChem (CID 3019413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).