2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione

C13H22O3 — CID 5337883

IUPAC2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione
SMILESC=CCC(C(=O)C(C)C)C(=O)C(C)(C)OC
InChIInChI=1S/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9-10H,1,8H2,2-6H3
InChIKeySUUPOQTWKOBMPC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.40
Rot. Bonds7

About 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione

2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione (PubChem CID 5337883) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione.

Molecular Properties

Compound Name2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione
PubChem CID5337883
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione
SMILESC=CCC(C(=O)C(C)C)C(=O)C(C)(C)OC
InChIInChI=1S/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9-10H,1,8H2,2-6H3
InChIKeySUUPOQTWKOBMPC-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione?
The IUPAC name of 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione (CID 5337883) is 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione.
What is the SMILES notation for 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione?
The canonical SMILES for 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione is C=CCC(C(=O)C(C)C)C(=O)C(C)(C)OC.
What is the InChIKey of 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione?
The InChIKey is SUUPOQTWKOBMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-8-10(11(14)9(2)3)12(15)13(4,5)16-6/h7,9-10H,1,8H2,2-6H3.
What are the key properties of 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione?
2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione has a molecular weight of 226.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,6-dimethyl-4-prop-2-enylheptane-3,5-dione is sourced from PubChem (CID 5337883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).