3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one

C12H20O2 — CID 134901732

IUPAC3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one
SMILESC=C1CC(C)(C)C(C(C)CC)C(=O)O1
InChIInChI=1S/C12H20O2/c1-6-8(2)10-11(13)14-9(3)7-12(10,4)5/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyGWPOERHWKFEFSE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.14
Rot. Bonds2

About 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one

3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one (PubChem CID 134901732) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one.

Molecular Properties

Compound Name3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one
PubChem CID134901732
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one
SMILESC=C1CC(C)(C)C(C(C)CC)C(=O)O1
InChIInChI=1S/C12H20O2/c1-6-8(2)10-11(13)14-9(3)7-12(10,4)5/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyGWPOERHWKFEFSE-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one?
The IUPAC name of 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one (CID 134901732) is 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one.
What is the SMILES notation for 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one?
The canonical SMILES for 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one is C=C1CC(C)(C)C(C(C)CC)C(=O)O1.
What is the InChIKey of 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one?
The InChIKey is GWPOERHWKFEFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-8(2)10-11(13)14-9(3)7-12(10,4)5/h8,10H,3,6-7H2,1-2,4-5H3.
What are the key properties of 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one?
3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4,4-dimethyl-6-methylideneoxan-2-one is sourced from PubChem (CID 134901732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).