6-butyl-2,2-dimethyl-5-methylideneoxan-4-one

C12H20O2 — CID 11183194

IUPAC6-butyl-2,2-dimethyl-5-methylideneoxan-4-one
SMILESC=C1C(=O)CC(C)(C)OC1CCCC
InChIInChI=1S/C12H20O2/c1-5-6-7-11-9(2)10(13)8-12(3,4)14-11/h11H,2,5-8H2,1,3-4H3
InChIKeyDUNOXUXSHKNZBG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds3

About 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one

6-butyl-2,2-dimethyl-5-methylideneoxan-4-one (PubChem CID 11183194) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one.

Molecular Properties

Compound Name6-butyl-2,2-dimethyl-5-methylideneoxan-4-one
PubChem CID11183194
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-butyl-2,2-dimethyl-5-methylideneoxan-4-one
SMILESC=C1C(=O)CC(C)(C)OC1CCCC
InChIInChI=1S/C12H20O2/c1-5-6-7-11-9(2)10(13)8-12(3,4)14-11/h11H,2,5-8H2,1,3-4H3
InChIKeyDUNOXUXSHKNZBG-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5'-Methyl ene-2,2-dimethyl-4-pyrone
CID 12288885
(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10798327
7-Methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85272033
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
2-(6-Pentyloxan-2-yl)prop-2-enal
CID 142330840
(5R)-5-methyl-2-(oxan-2-yl)cyclohex-2-en-1-one
CID 11469616
5-Butyl-2,2-dimethyl-3,4,7,7a-tetrahydrocyclopenta[b]pyran-6-one
CID 72701244
ethyl 2-[(2S,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate
CID 101143841
ethyl 2-[(2R,5S)-5-methyloxan-2-yl]prop-2-enoate
CID 101143851
ethyl 2-[(2R,5R)-5-propan-2-yloxan-2-yl]prop-2-enoate
CID 101143852
ethyl 2-[(2S,5S)-5-methyloxan-2-yl]prop-2-enoate
CID 101143853
Ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate
CID 101489335

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one?
The IUPAC name of 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one (CID 11183194) is 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one.
What is the SMILES notation for 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one?
The canonical SMILES for 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one is C=C1C(=O)CC(C)(C)OC1CCCC.
What is the InChIKey of 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one?
The InChIKey is DUNOXUXSHKNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-11-9(2)10(13)8-12(3,4)14-11/h11H,2,5-8H2,1,3-4H3.
What are the key properties of 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one?
6-butyl-2,2-dimethyl-5-methylideneoxan-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,2-dimethyl-5-methylideneoxan-4-one is sourced from PubChem (CID 11183194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).