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

C20H36O3 — CID 11324798

IUPAC(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one
SMILESCCCCCC/C=C/[C@H]1CCCC(=O)C1CCCC(OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-12-17-13-10-15-19(21)18(17)14-11-16-20(22-2)23-3/h9,12,17-18,20H,4-8,10-11,13-16H2,1-3H3/b12-9+/t17-,18?/m0/s1
InChIKeyQHKPYXBLNOOGBM-IOVSNWOCSA-N
MW324.51 g/mol
LogP5.29
Rot. Bonds12

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

(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one (PubChem CID 11324798) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one
PubChem CID11324798
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one
SMILESCCCCCC/C=C/[C@H]1CCCC(=O)C1CCCC(OC)OC
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-12-17-13-10-15-19(21)18(17)14-11-16-20(22-2)23-3/h9,12,17-18,20H,4-8,10-11,13-16H2,1-3H3/b12-9+/t17-,18?/m0/s1
InChIKeyQHKPYXBLNOOGBM-IOVSNWOCSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The IUPAC name of (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one (CID 11324798) is (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one.
What is the SMILES notation for (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The canonical SMILES for (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one is CCCCCC/C=C/[C@H]1CCCC(=O)C1CCCC(OC)OC.
What is the InChIKey of (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one?
The InChIKey is QHKPYXBLNOOGBM-IOVSNWOCSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-6-7-8-9-12-17-13-10-15-19(21)18(17)14-11-16-20(22-2)23-3/h9,12,17-18,20H,4-8,10-11,13-16H2,1-3H3/b12-9+/t17-,18?/m0/s1.
What are the key properties of (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one?
(3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one has a molecular weight of 324.51 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4,4-dimethoxybutyl)-3-[(E)-oct-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 11324798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).