3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid

C17H30O5 — CID 175843062

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
SMILESCCCCCCCCCC(C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-13(14(18)15(19)20)16(21)22-17(2,3)4/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyPVSOTGPFNZVUAA-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.74
Rot. Bonds11

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid (PubChem CID 175843062) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
PubChem CID175843062
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
SMILESCCCCCCCCCC(C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-13(14(18)15(19)20)16(21)22-17(2,3)4/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyPVSOTGPFNZVUAA-UHFFFAOYSA-N
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic 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

2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-aminooctadecanoate
CID 85318598
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid (CID 175843062) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid is CCCCCCCCCC(C(=O)OC(C)(C)C)C(=O)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid?
The InChIKey is PVSOTGPFNZVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-12-13(14(18)15(19)20)16(21)22-17(2,3)4/h13H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid has a molecular weight of 314.42 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid is sourced from PubChem (CID 175843062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).