2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione

C16H28O4 — CID 153181017

IUPAC2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione
SMILESCCCOCCOCCCCC1CC(=O)CC(C)C1=O
InChIInChI=1S/C16H28O4/c1-3-7-19-9-10-20-8-5-4-6-14-12-15(17)11-13(2)16(14)18/h13-14H,3-12H2,1-2H3
InChIKeyWGECMLKFBJNHMK-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.78
Rot. Bonds10

About 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione

2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione (PubChem CID 153181017) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione.

Molecular Properties

Compound Name2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione
PubChem CID153181017
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione
SMILESCCCOCCOCCCCC1CC(=O)CC(C)C1=O
InChIInChI=1S/C16H28O4/c1-3-7-19-9-10-20-8-5-4-6-14-12-15(17)11-13(2)16(14)18/h13-14H,3-12H2,1-2H3
InChIKeyWGECMLKFBJNHMK-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione?
The IUPAC name of 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione (CID 153181017) is 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione.
What is the SMILES notation for 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione?
The canonical SMILES for 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione is CCCOCCOCCCCC1CC(=O)CC(C)C1=O.
What is the InChIKey of 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione?
The InChIKey is WGECMLKFBJNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-7-19-9-10-20-8-5-4-6-14-12-15(17)11-13(2)16(14)18/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione?
2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione has a molecular weight of 284.40 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(2-propoxyethoxy)butyl]cyclohexane-1,4-dione is sourced from PubChem (CID 153181017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).