trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one

C19H26O4 — CID 129404807

IUPACtrans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
SMILESCOC(OC)C(=O)[C@H]1CCC[C@@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPKGIMYRNJHTOPW-CVEARBPZSA-N
MW318.41 g/mol
LogP3.18
Rot. Bonds8

About trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one

trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one (PubChem CID 129404807) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
PubChem CID129404807
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Nametrans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
SMILESCOC(OC)C(=O)[C@H]1CCC[C@@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyPKGIMYRNJHTOPW-CVEARBPZSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.18
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,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one (CID 129404807) is trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one is COC(OC)C(=O)[C@H]1CCC[C@@H](CCCc2ccccc2)C1=O.
What is the InChIKey of trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The InChIKey is PKGIMYRNJHTOPW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one has a molecular weight of 318.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one is sourced from PubChem (CID 129404807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).