3-[(2-methylpropan-2-yl)oxymethyl]heptane

C12H26O — CID 545858

IUPAC3-[(2-methylpropan-2-yl)oxymethyl]heptane
SMILESCCCCC(CC)COC(C)(C)C
InChIInChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyJATPQYIRMHQKTK-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.02
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxymethyl]heptane

3-[(2-methylpropan-2-yl)oxymethyl]heptane (PubChem CID 545858) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxymethyl]heptane.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxymethyl]heptane
PubChem CID545858
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3-[(2-methylpropan-2-yl)oxymethyl]heptane
SMILESCCCCC(CC)COC(C)(C)C
InChIInChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyJATPQYIRMHQKTK-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]heptane?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]heptane (CID 545858) is 3-[(2-methylpropan-2-yl)oxymethyl]heptane.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxymethyl]heptane?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxymethyl]heptane is CCCCC(CC)COC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxymethyl]heptane?
The InChIKey is JATPQYIRMHQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxymethyl]heptane?
3-[(2-methylpropan-2-yl)oxymethyl]heptane has a molecular weight of 186.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxymethyl]heptane is sourced from PubChem (CID 545858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).