trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one

C15H26O3 — CID 11172837

IUPACtrans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H]1CCCC(=O)[C@@H]1CCCC(OC)OC
InChIInChI=1S/C15H26O3/c1-4-7-12-8-5-10-14(16)13(12)9-6-11-15(17-2)18-3/h4,7,12-13,15H,5-6,8-11H2,1-3H3/b7-4+/t12-,13+/m0/s1
InChIKeyUTTKJBZQGDKMKJ-KVOPJGFESA-N
MW254.37 g/mol
LogP3.34
Rot. Bonds7

About trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one

trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one (PubChem CID 11172837) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
PubChem CID11172837
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametrans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H]1CCCC(=O)[C@@H]1CCCC(OC)OC
InChIInChI=1S/C15H26O3/c1-4-7-12-8-5-10-14(16)13(12)9-6-11-15(17-2)18-3/h4,7,12-13,15H,5-6,8-11H2,1-3H3/b7-4+/t12-,13+/m0/s1
InChIKeyUTTKJBZQGDKMKJ-KVOPJGFESA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one (CID 11172837) is trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one is C/C=C/[C@H]1CCCC(=O)[C@@H]1CCCC(OC)OC.
What is the InChIKey of trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The InChIKey is UTTKJBZQGDKMKJ-KVOPJGFESA-N. The full InChI is InChI=1S/C15H26O3/c1-4-7-12-8-5-10-14(16)13(12)9-6-11-15(17-2)18-3/h4,7,12-13,15H,5-6,8-11H2,1-3H3/b7-4+/t12-,13+/m0/s1.
What are the key properties of trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(4,4-dimethoxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 11172837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).