4,4-dimethyl-1-(oxan-3-yl)pentan-3-one

C12H22O2 — CID 107137760

IUPAC4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
SMILESCC(C)(C)C(=O)CCC1CCCOC1
InChIInChI=1S/C12H22O2/c1-12(2,3)11(13)7-6-10-5-4-8-14-9-10/h10H,4-9H2,1-3H3
InChIKeyPGFARBCIDJKXRL-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds3

About 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one

4,4-dimethyl-1-(oxan-3-yl)pentan-3-one (PubChem CID 107137760) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
PubChem CID107137760
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
SMILESCC(C)(C)C(=O)CCC1CCCOC1
InChIInChI=1S/C12H22O2/c1-12(2,3)11(13)7-6-10-5-4-8-14-9-10/h10H,4-9H2,1-3H3
InChIKeyPGFARBCIDJKXRL-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 64503603
1-(oxan-3-yl)butan-2-one
CID 103847209
ethyl 3-[(3R)-oxolan-3-yl]propanoate
CID 86314190
3-(2-chloroethyl)oxane
CID 64867917
4-methyl-4-[3-(oxolan-3-yl)propanoylamino]pentanoic acid
CID 119357318
N-[3-(aminomethyl)pentan-3-yl]-3-(oxolan-3-yl)propanamide
CID 119570738
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
CID 82821482
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
5-(oxolan-3-yl)pent-1-en-3-one
CID 131226975
S-(oxan-3-ylmethyl) ethanethioate
CID 131173361
3-octyloxane
CID 69236112
1-[2-(oxan-3-yl)ethyl]cyclohexan-1-ol
CID 115073811

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one (CID 107137760) is 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one is CC(C)(C)C(=O)CCC1CCCOC1.
What is the InChIKey of 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one?
The InChIKey is PGFARBCIDJKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)11(13)7-6-10-5-4-8-14-9-10/h10H,4-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one?
4,4-dimethyl-1-(oxan-3-yl)pentan-3-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(oxan-3-yl)pentan-3-one is sourced from PubChem (CID 107137760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).