oxolane;pentan-2-one

C9H18O2 — CID 174917924

IUPACoxolane;pentan-2-one
SMILESC1CCOC1.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H8O/c1-3-4-5(2)6;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2
InChIKeyPJYBENNFOPAIOX-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds2

About oxolane;pentan-2-one

oxolane;pentan-2-one (PubChem CID 174917924) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is oxolane;pentan-2-one.

Molecular Properties

Compound Nameoxolane;pentan-2-one
PubChem CID174917924
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameoxolane;pentan-2-one
SMILESC1CCOC1.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H8O/c1-3-4-5(2)6;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2
InChIKeyPJYBENNFOPAIOX-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

oxetane;pentan-2-one
CID 159710624
palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
oxolane;propan-2-one
CID 22559816
octane-2,6-dione;oxolane
CID 174943370
oxolane;palladium(2+);diacetate
CID 173243487
CID 171375174
CID 171375174
CID 158726547
CID 158726547
butane-2,3-dione;pentan-2-one
CID 160941626
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
oxolane;propanoic acid
CID 162183532
butanoic acid;1,4-dioxane
CID 68820092

Frequently Asked Questions

What is the IUPAC name of oxolane;pentan-2-one?
The IUPAC name of oxolane;pentan-2-one (CID 174917924) is oxolane;pentan-2-one.
What is the SMILES notation for oxolane;pentan-2-one?
The canonical SMILES for oxolane;pentan-2-one is C1CCOC1.CCCC(C)=O.
What is the InChIKey of oxolane;pentan-2-one?
The InChIKey is PJYBENNFOPAIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H8O/c1-3-4-5(2)6;1-2-4-5-3-1/h3-4H2,1-2H3;1-4H2.
What are the key properties of oxolane;pentan-2-one?
oxolane;pentan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;pentan-2-one is sourced from PubChem (CID 174917924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).