3-methyl-1-(oxan-4-yl)pentan-1-one

C11H20O2 — CID 65328998

IUPAC3-methyl-1-(oxan-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CCOCC1
InChIInChI=1S/C11H20O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyNWNWQORTEAOOMR-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.42
Rot. Bonds4

About 3-methyl-1-(oxan-4-yl)pentan-1-one

3-methyl-1-(oxan-4-yl)pentan-1-one (PubChem CID 65328998) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methyl-1-(oxan-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(oxan-4-yl)pentan-1-one
PubChem CID65328998
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methyl-1-(oxan-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CCOCC1
InChIInChI=1S/C11H20O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyNWNWQORTEAOOMR-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
3-ethyl-1-(oxan-4-yl)pentan-1-one
CID 82919619
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
3-methyl-1-(4-propan-2-ylcyclohexyl)pentan-1-one
CID 65424663
1-(4-aminocyclohexyl)-3-methylpentan-1-one
CID 116557256
1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
CID 105091676
2-(dimethylamino)-1-(oxan-4-yl)ethanone
CID 79077529
(2S)-2-bromo-1-(oxan-4-yl)propan-1-one
CID 124710704
2-bromo-1-(oxan-4-yl)propan-1-one
CID 119056821
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
CID 105091653
N-butan-2-yl-6-(oxan-4-yl)-6-oxohexanamide
CID 129295904
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-4-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(oxan-4-yl)pentan-1-one (CID 65328998) is 3-methyl-1-(oxan-4-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(oxan-4-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(oxan-4-yl)pentan-1-one is CCC(C)CC(=O)C1CCOCC1.
What is the InChIKey of 3-methyl-1-(oxan-4-yl)pentan-1-one?
The InChIKey is NWNWQORTEAOOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-(oxan-4-yl)pentan-1-one?
3-methyl-1-(oxan-4-yl)pentan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-4-yl)pentan-1-one is sourced from PubChem (CID 65328998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).