3-[(2-methylpropan-2-yl)oxy]undecan-2-one

C15H30O2 — CID 10421870

IUPAC3-[(2-methylpropan-2-yl)oxy]undecan-2-one
SMILESCCCCCCCCC(OC(C)(C)C)C(C)=O
InChIInChI=1S/C15H30O2/c1-6-7-8-9-10-11-12-14(13(2)16)17-15(3,4)5/h14H,6-12H2,1-5H3
InChIKeyBBRQHAWIQQCOHI-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.51
Rot. Bonds9

About 3-[(2-methylpropan-2-yl)oxy]undecan-2-one

3-[(2-methylpropan-2-yl)oxy]undecan-2-one (PubChem CID 10421870) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]undecan-2-one.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]undecan-2-one
PubChem CID10421870
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3-[(2-methylpropan-2-yl)oxy]undecan-2-one
SMILESCCCCCCCCC(OC(C)(C)C)C(C)=O
InChIInChI=1S/C15H30O2/c1-6-7-8-9-10-11-12-14(13(2)16)17-15(3,4)5/h14H,6-12H2,1-5H3
InChIKeyBBRQHAWIQQCOHI-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
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 3-[(2-methylpropan-2-yl)oxy]undecan-2-one?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]undecan-2-one (CID 10421870) is 3-[(2-methylpropan-2-yl)oxy]undecan-2-one.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]undecan-2-one?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]undecan-2-one is CCCCCCCCC(OC(C)(C)C)C(C)=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]undecan-2-one?
The InChIKey is BBRQHAWIQQCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-6-7-8-9-10-11-12-14(13(2)16)17-15(3,4)5/h14H,6-12H2,1-5H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]undecan-2-one?
3-[(2-methylpropan-2-yl)oxy]undecan-2-one has a molecular weight of 242.40 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]undecan-2-one is sourced from PubChem (CID 10421870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).