dodecyl 4-phenylbutanoate

C22H36O2 — CID 46927407

IUPACdodecyl 4-phenylbutanoate
SMILESCCCCCCCCCCCCOC(=O)CCCc1ccccc1
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3
InChIKeyYJLODNCCNAKLHX-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.47
Rot. Bonds15

About dodecyl 4-phenylbutanoate

dodecyl 4-phenylbutanoate (PubChem CID 46927407) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is dodecyl 4-phenylbutanoate.

Molecular Properties

Compound Namedodecyl 4-phenylbutanoate
PubChem CID46927407
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namedodecyl 4-phenylbutanoate
SMILESCCCCCCCCCCCCOC(=O)CCCc1ccccc1
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3
InChIKeyYJLODNCCNAKLHX-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.47
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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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-phenylbutanoate?
The IUPAC name of dodecyl 4-phenylbutanoate (CID 46927407) is dodecyl 4-phenylbutanoate.
What is the SMILES notation for dodecyl 4-phenylbutanoate?
The canonical SMILES for dodecyl 4-phenylbutanoate is CCCCCCCCCCCCOC(=O)CCCc1ccccc1.
What is the InChIKey of dodecyl 4-phenylbutanoate?
The InChIKey is YJLODNCCNAKLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3.
What are the key properties of dodecyl 4-phenylbutanoate?
dodecyl 4-phenylbutanoate has a molecular weight of 332.53 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-phenylbutanoate is sourced from PubChem (CID 46927407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).