4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one

C11H18O2 — CID 134981691

IUPAC4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one
SMILESC=C1CC(C)(C)C(C(C)C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-7(2)9-10(12)13-8(3)6-11(9,4)5/h7,9H,3,6H2,1-2,4-5H3
InChIKeyOMJWVMWIJOWMTQ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.75
Rot. Bonds1

About 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one

4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one (PubChem CID 134981691) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one
PubChem CID134981691
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one
SMILESC=C1CC(C)(C)C(C(C)C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-7(2)9-10(12)13-8(3)6-11(9,4)5/h7,9H,3,6H2,1-2,4-5H3
InChIKeyOMJWVMWIJOWMTQ-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one (CID 134981691) is 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one is C=C1CC(C)(C)C(C(C)C)C(=O)O1.
What is the InChIKey of 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one?
The InChIKey is OMJWVMWIJOWMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)9-10(12)13-8(3)6-11(9,4)5/h7,9H,3,6H2,1-2,4-5H3.
What are the key properties of 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one?
4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-3-propan-2-yloxan-2-one is sourced from PubChem (CID 134981691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).