(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate

C24H38O4 — CID 172558878

IUPAC(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H38O4/c1-3-5-7-11-17-22(16-6-4-2)24(26)27-19-13-12-18-23(25)28-20-21-14-9-8-10-15-21/h8-10,14-15,22H,3-7,11-13,16-20H2,1-2H3
InChIKeyLKSRVZGTGVHSTE-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.22
Rot. Bonds16

About (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate

(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate (PubChem CID 172558878) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate.

Molecular Properties

Compound Name(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate
PubChem CID172558878
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H38O4/c1-3-5-7-11-17-22(16-6-4-2)24(26)27-19-13-12-18-23(25)28-20-21-14-9-8-10-15-21/h8-10,14-15,22H,3-7,11-13,16-20H2,1-2H3
InChIKeyLKSRVZGTGVHSTE-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate?
The IUPAC name of (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate (CID 172558878) is (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate.
What is the SMILES notation for (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate?
The canonical SMILES for (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCC(=O)OCc1ccccc1.
What is the InChIKey of (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate?
The InChIKey is LKSRVZGTGVHSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-5-7-11-17-22(16-6-4-2)24(26)27-19-13-12-18-23(25)28-20-21-14-9-8-10-15-21/h8-10,14-15,22H,3-7,11-13,16-20H2,1-2H3.
What are the key properties of (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate?
(5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate has a molecular weight of 390.56 g/mol, XLogP of 6.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-5-phenylmethoxypentyl) 2-butyloctanoate is sourced from PubChem (CID 172558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).