2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione

C14H24O4 — CID 12849130

IUPAC2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione
SMILESCCCCOC(CC1C(=O)CCCC1=O)OCC
InChIInChI=1S/C14H24O4/c1-3-5-9-18-14(17-4-2)10-11-12(15)7-6-8-13(11)16/h11,14H,3-10H2,1-2H3
InChIKeyXESJZZMWTKRLPN-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.49
Rot. Bonds8

About 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione

2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione (PubChem CID 12849130) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione
PubChem CID12849130
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione
SMILESCCCCOC(CC1C(=O)CCCC1=O)OCC
InChIInChI=1S/C14H24O4/c1-3-5-9-18-14(17-4-2)10-11-12(15)7-6-8-13(11)16/h11,14H,3-10H2,1-2H3
InChIKeyXESJZZMWTKRLPN-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione (CID 12849130) is 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione is CCCCOC(CC1C(=O)CCCC1=O)OCC.
What is the InChIKey of 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione?
The InChIKey is XESJZZMWTKRLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-5-9-18-14(17-4-2)10-11-12(15)7-6-8-13(11)16/h11,14H,3-10H2,1-2H3.
What are the key properties of 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione?
2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione has a molecular weight of 256.34 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-2-ethoxyethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 12849130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).