(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid

C22H34O3 — CID 58252968

IUPAC(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
SMILESCCCCC(CCC(=O)O)CC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-11-20(16-17-22(24)25)18-21(23)15-10-5-4-7-12-19-13-8-6-9-14-19/h6,8-9,13-14,20H,2-5,7,10-12,15-18H2,1H3,(H,24,25)
InChIKeySRGHWRJTTVDBGX-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.81
Rot. Bonds15

About (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid

(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid (PubChem CID 58252968) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid.

Molecular Properties

Compound Name(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
PubChem CID58252968
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
SMILESCCCCC(CCC(=O)O)CC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C22H34O3/c1-2-3-11-20(16-17-22(24)25)18-21(23)15-10-5-4-7-12-19-13-8-6-9-14-19/h6,8-9,13-14,20H,2-5,7,10-12,15-18H2,1H3,(H,24,25)
InChIKeySRGHWRJTTVDBGX-UHFFFAOYSA-N
XLogP5.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.81
H-Bond Donors ≤ 51
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 (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid?
The IUPAC name of (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid (CID 58252968) is (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid.
What is the SMILES notation for (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid?
The canonical SMILES for (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid is CCCCC(CCC(=O)O)CC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid?
The InChIKey is SRGHWRJTTVDBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-11-20(16-17-22(24)25)18-21(23)15-10-5-4-7-12-19-13-8-6-9-14-19/h6,8-9,13-14,20H,2-5,7,10-12,15-18H2,1H3,(H,24,25).
What are the key properties of (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid?
(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid has a molecular weight of 346.51 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-6-oxo-12-phenyldodecanoic acid is sourced from PubChem (CID 58252968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).