2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one

C14H20O3S — CID 10707034

IUPAC2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one
SMILESCOC(CC1C(=O)CCCC1c1cccs1)OC
InChIInChI=1S/C14H20O3S/c1-16-14(17-2)9-11-10(5-3-6-12(11)15)13-7-4-8-18-13/h4,7-8,10-11,14H,3,5-6,9H2,1-2H3
InChIKeyUOGSYBBYXCARIA-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.21
Rot. Bonds5

About 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one

2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one (PubChem CID 10707034) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one
PubChem CID10707034
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one
SMILESCOC(CC1C(=O)CCCC1c1cccs1)OC
InChIInChI=1S/C14H20O3S/c1-16-14(17-2)9-11-10(5-3-6-12(11)15)13-7-4-8-18-13/h4,7-8,10-11,14H,3,5-6,9H2,1-2H3
InChIKeyUOGSYBBYXCARIA-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one?
The IUPAC name of 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one (CID 10707034) is 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one is COC(CC1C(=O)CCCC1c1cccs1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one?
The InChIKey is UOGSYBBYXCARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-16-14(17-2)9-11-10(5-3-6-12(11)15)13-7-4-8-18-13/h4,7-8,10-11,14H,3,5-6,9H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one?
2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one has a molecular weight of 268.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-3-thiophen-2-ylcyclohexan-1-one is sourced from PubChem (CID 10707034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).