6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one

C9H14O3 — CID 45096489

IUPAC6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one
SMILESC=C1C(=O)OC(C(C)C)OC1C
InChIInChI=1S/C9H14O3/c1-5(2)9-11-7(4)6(3)8(10)12-9/h5,7,9H,3H2,1-2,4H3
InChIKeyMHJCEISMVPYMSB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds1

About 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one

6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one (PubChem CID 45096489) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one.

Molecular Properties

Compound Name6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one
PubChem CID45096489
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one
SMILESC=C1C(=O)OC(C(C)C)OC1C
InChIInChI=1S/C9H14O3/c1-5(2)9-11-7(4)6(3)8(10)12-9/h5,7,9H,3H2,1-2,4H3
InChIKeyMHJCEISMVPYMSB-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one?
The IUPAC name of 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one (CID 45096489) is 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one.
What is the SMILES notation for 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one?
The canonical SMILES for 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one is C=C1C(=O)OC(C(C)C)OC1C.
What is the InChIKey of 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one?
The InChIKey is MHJCEISMVPYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)9-11-7(4)6(3)8(10)12-9/h5,7,9H,3H2,1-2,4H3.
What are the key properties of 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one?
6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-methylidene-2-propan-2-yl-1,3-dioxan-4-one is sourced from PubChem (CID 45096489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).