3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid

C20H38O4 — CID 163288655

IUPAC3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
SMILESCC(C)(C)OC(CCCCCCCCCCCCC=O)CC(=O)O
InChIInChI=1S/C20H38O4/c1-20(2,3)24-18(17-19(22)23)15-13-11-9-7-5-4-6-8-10-12-14-16-21/h16,18H,4-15,17H2,1-3H3,(H,22,23)
InChIKeyUSXYAYPYDJCXTP-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.52
Rot. Bonds16

About 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid

3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid (PubChem CID 163288655) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
PubChem CID163288655
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
SMILESCC(C)(C)OC(CCCCCCCCCCCCC=O)CC(=O)O
InChIInChI=1S/C20H38O4/c1-20(2,3)24-18(17-19(22)23)15-13-11-9-7-5-4-6-8-10-12-14-16-21/h16,18H,4-15,17H2,1-3H3,(H,22,23)
InChIKeyUSXYAYPYDJCXTP-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;hydride;16-methylheptadecanal;propanoic acid
CID 174913733
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
methane;12-methyltridecanal
CID 175307429
12-methoxy-7,7-dimethylpentadecanal
CID 89328710
3-methoxynonanoic acid
CID 139673009
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
CID 171120168
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid (CID 163288655) is 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid is CC(C)(C)OC(CCCCCCCCCCCCC=O)CC(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid?
The InChIKey is USXYAYPYDJCXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-20(2,3)24-18(17-19(22)23)15-13-11-9-7-5-4-6-8-10-12-14-16-21/h16,18H,4-15,17H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid?
3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid is sourced from PubChem (CID 163288655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).