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

C16H30O4 — CID 15500493

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-13(12-14(17)18)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3,(H,17,18)
InChIKeyGDWRHUJWPDKCCL-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.17
Rot. Bonds10

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

3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid (PubChem CID 15500493) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
PubChem CID15500493
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
SMILESCCCCCCCCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-13(12-14(17)18)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3,(H,17,18)
InChIKeyGDWRHUJWPDKCCL-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
tert-butyl 2-aminooctadecanoate
CID 85318598
CID 87764035
CID 87764035
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl (2R)-2-bromoundecanoate
CID 139709166

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid (CID 15500493) is 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid is CCCCCCCCC(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid?
The InChIKey is GDWRHUJWPDKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-6-7-8-9-10-11-13(12-14(17)18)15(19)20-16(2,3)4/h13H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.17, 10 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)oxycarbonyl]undecanoic acid is sourced from PubChem (CID 15500493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).