4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one

C14H24O2 — CID 141354535

IUPAC4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one
SMILESCCC=COC1C(C)(C)CC(=O)CC1(C)C
InChIInChI=1S/C14H24O2/c1-6-7-8-16-12-13(2,3)9-11(15)10-14(12,4)5/h7-8,12H,6,9-10H2,1-5H3
InChIKeyXPUFKSWMQJZJRY-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one

4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one (PubChem CID 141354535) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Name4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one
PubChem CID141354535
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one
SMILESCCC=COC1C(C)(C)CC(=O)CC1(C)C
InChIInChI=1S/C14H24O2/c1-6-7-8-16-12-13(2,3)9-11(15)10-14(12,4)5/h7-8,12H,6,9-10H2,1-5H3
InChIKeyXPUFKSWMQJZJRY-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one?
The IUPAC name of 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one (CID 141354535) is 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one.
What is the SMILES notation for 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one?
The canonical SMILES for 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one is CCC=COC1C(C)(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one?
The InChIKey is XPUFKSWMQJZJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-7-8-16-12-13(2,3)9-11(15)10-14(12,4)5/h7-8,12H,6,9-10H2,1-5H3.
What are the key properties of 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one?
4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enoxy-3,3,5,5-tetramethylcyclohexan-1-one is sourced from PubChem (CID 141354535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).