(3S)-3-(propan-2-yloxymethyl)oxane

C9H18O2 — CID 139554274

IUPAC(3S)-3-(propan-2-yloxymethyl)oxane
SMILESCC(C)OC[C@H]1CCCOC1
InChIInChI=1S/C9H18O2/c1-8(2)11-7-9-4-3-5-10-6-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyPFNBOKURZJTUTA-VIFPVBQESA-N
MW158.24 g/mol
LogP1.84
Rot. Bonds3

About (3S)-3-(propan-2-yloxymethyl)oxane

(3S)-3-(propan-2-yloxymethyl)oxane (PubChem CID 139554274) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3S)-3-(propan-2-yloxymethyl)oxane.

Molecular Properties

Compound Name(3S)-3-(propan-2-yloxymethyl)oxane
PubChem CID139554274
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3S)-3-(propan-2-yloxymethyl)oxane
SMILESCC(C)OC[C@H]1CCCOC1
InChIInChI=1S/C9H18O2/c1-8(2)11-7-9-4-3-5-10-6-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyPFNBOKURZJTUTA-VIFPVBQESA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(propan-2-yloxymethyl)oxane?
The IUPAC name of (3S)-3-(propan-2-yloxymethyl)oxane (CID 139554274) is (3S)-3-(propan-2-yloxymethyl)oxane.
What is the SMILES notation for (3S)-3-(propan-2-yloxymethyl)oxane?
The canonical SMILES for (3S)-3-(propan-2-yloxymethyl)oxane is CC(C)OC[C@H]1CCCOC1.
What is the InChIKey of (3S)-3-(propan-2-yloxymethyl)oxane?
The InChIKey is PFNBOKURZJTUTA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)11-7-9-4-3-5-10-6-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-(propan-2-yloxymethyl)oxane?
(3S)-3-(propan-2-yloxymethyl)oxane has a molecular weight of 158.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(propan-2-yloxymethyl)oxane is sourced from PubChem (CID 139554274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).