1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C16H28O3 — CID 13476803

IUPAC1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C)(O1)C(OCC1CCCCO1)C2
InChIInChI=1S/C16H28O3/c1-12(2)16-8-7-15(3,19-16)14(10-16)18-11-13-6-4-5-9-17-13/h12-14H,4-11H2,1-3H3
InChIKeyIQLKQPMBTSDIGX-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.31
Rot. Bonds4

About 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 13476803) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID13476803
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CCC(C)(O1)C(OCC1CCCCO1)C2
InChIInChI=1S/C16H28O3/c1-12(2)16-8-7-15(3,19-16)14(10-16)18-11-13-6-4-5-9-17-13/h12-14H,4-11H2,1-3H3
InChIKeyIQLKQPMBTSDIGX-UHFFFAOYSA-N
XLogP3.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 13476803) is 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)C12CCC(C)(O1)C(OCC1CCCCO1)C2.
What is the InChIKey of 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is IQLKQPMBTSDIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(2)16-8-7-15(3,19-16)14(10-16)18-11-13-6-4-5-9-17-13/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 268.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(oxan-2-ylmethoxy)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 13476803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).