trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one

C14H24O4 — CID 125470769

IUPACtrans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one
SMILESCC[C@H](C)[C@@H]1CCC[C@@H](C(=O)C(OC)OC)C1=O
InChIInChI=1S/C14H24O4/c1-5-9(2)10-7-6-8-11(12(10)15)13(16)14(17-3)18-4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeySIZLMSVTTMDWBM-GARJFASQSA-N
MW256.34 g/mol
LogP2.21
Rot. Bonds6

About trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one

trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one (PubChem CID 125470769) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one
PubChem CID125470769
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one
SMILESCC[C@H](C)[C@@H]1CCC[C@@H](C(=O)C(OC)OC)C1=O
InChIInChI=1S/C14H24O4/c1-5-9(2)10-7-6-8-11(12(10)15)13(16)14(17-3)18-4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeySIZLMSVTTMDWBM-GARJFASQSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one (CID 125470769) is trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one is CC[C@H](C)[C@@H]1CCC[C@@H](C(=O)C(OC)OC)C1=O.
What is the InChIKey of trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one?
The InChIKey is SIZLMSVTTMDWBM-GARJFASQSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-9(2)10-7-6-8-11(12(10)15)13(16)14(17-3)18-4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one?
trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one has a molecular weight of 256.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one is sourced from PubChem (CID 125470769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).