6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one

C12H20O3 — CID 10822440

IUPAC6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)C1OCCO1
InChIInChI=1S/C12H20O3/c1-9(2)7-10(13)8-12(3,4)11-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3
InChIKeyVEEDQJNXJZPZMC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one

6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one (PubChem CID 10822440) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one
PubChem CID10822440
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)C1OCCO1
InChIInChI=1S/C12H20O3/c1-9(2)7-10(13)8-12(3,4)11-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3
InChIKeyVEEDQJNXJZPZMC-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one?
The IUPAC name of 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one (CID 10822440) is 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one is CC(C)=CC(=O)CC(C)(C)C1OCCO1.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one?
The InChIKey is VEEDQJNXJZPZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)7-10(13)8-12(3,4)11-14-5-6-15-11/h7,11H,5-6,8H2,1-4H3.
What are the key properties of 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one?
6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 10822440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).