2-ethylhexyl 5-phenylpentanoate

C19H30O2 — CID 91723577

IUPAC2-ethylhexyl 5-phenylpentanoate
SMILESCCCCC(CC)COC(=O)CCCCc1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-11-17(4-2)16-21-19(20)15-10-9-14-18-12-7-6-8-13-18/h6-8,12-13,17H,3-5,9-11,14-16H2,1-2H3
InChIKeySLWMHUHQQGJULD-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.16
Rot. Bonds11

About 2-ethylhexyl 5-phenylpentanoate

2-ethylhexyl 5-phenylpentanoate (PubChem CID 91723577) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-ethylhexyl 5-phenylpentanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-phenylpentanoate
PubChem CID91723577
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-ethylhexyl 5-phenylpentanoate
SMILESCCCCC(CC)COC(=O)CCCCc1ccccc1
InChIInChI=1S/C19H30O2/c1-3-5-11-17(4-2)16-21-19(20)15-10-9-14-18-12-7-6-8-13-18/h6-8,12-13,17H,3-5,9-11,14-16H2,1-2H3
InChIKeySLWMHUHQQGJULD-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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 2-ethylhexyl 5-phenylpentanoate?
The IUPAC name of 2-ethylhexyl 5-phenylpentanoate (CID 91723577) is 2-ethylhexyl 5-phenylpentanoate.
What is the SMILES notation for 2-ethylhexyl 5-phenylpentanoate?
The canonical SMILES for 2-ethylhexyl 5-phenylpentanoate is CCCCC(CC)COC(=O)CCCCc1ccccc1.
What is the InChIKey of 2-ethylhexyl 5-phenylpentanoate?
The InChIKey is SLWMHUHQQGJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-5-11-17(4-2)16-21-19(20)15-10-9-14-18-12-7-6-8-13-18/h6-8,12-13,17H,3-5,9-11,14-16H2,1-2H3.
What are the key properties of 2-ethylhexyl 5-phenylpentanoate?
2-ethylhexyl 5-phenylpentanoate has a molecular weight of 290.45 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-phenylpentanoate is sourced from PubChem (CID 91723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).