4-(3-methylbutoxy)cyclohexane-1,3-dione

C11H18O3 — CID 168873468

IUPAC4-(3-methylbutoxy)cyclohexane-1,3-dione
SMILESCC(C)CCOC1CCC(=O)CC1=O
InChIInChI=1S/C11H18O3/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h8,11H,3-7H2,1-2H3
InChIKeyBRFBXWXALPGESU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.74
Rot. Bonds4

About 4-(3-methylbutoxy)cyclohexane-1,3-dione

4-(3-methylbutoxy)cyclohexane-1,3-dione (PubChem CID 168873468) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(3-methylbutoxy)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(3-methylbutoxy)cyclohexane-1,3-dione
PubChem CID168873468
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(3-methylbutoxy)cyclohexane-1,3-dione
SMILESCC(C)CCOC1CCC(=O)CC1=O
InChIInChI=1S/C11H18O3/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h8,11H,3-7H2,1-2H3
InChIKeyBRFBXWXALPGESU-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)cyclohexane-1,3-dione?
The IUPAC name of 4-(3-methylbutoxy)cyclohexane-1,3-dione (CID 168873468) is 4-(3-methylbutoxy)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(3-methylbutoxy)cyclohexane-1,3-dione?
The canonical SMILES for 4-(3-methylbutoxy)cyclohexane-1,3-dione is CC(C)CCOC1CCC(=O)CC1=O.
What is the InChIKey of 4-(3-methylbutoxy)cyclohexane-1,3-dione?
The InChIKey is BRFBXWXALPGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-(3-methylbutoxy)cyclohexane-1,3-dione?
4-(3-methylbutoxy)cyclohexane-1,3-dione has a molecular weight of 198.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)cyclohexane-1,3-dione is sourced from PubChem (CID 168873468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).