4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one

C21H32O3 — CID 68631956

IUPAC4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one
SMILESCCOC(C)OCC1(CCCCc2ccccc2)CCC(=O)CC1
InChIInChI=1S/C21H32O3/c1-3-23-18(2)24-17-21(15-12-20(22)13-16-21)14-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,18H,3,7-8,11-17H2,1-2H3
InChIKeyPWQKBWQOVBTKKQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.93
Rot. Bonds10

About 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one

4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one (PubChem CID 68631956) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one
PubChem CID68631956
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one
SMILESCCOC(C)OCC1(CCCCc2ccccc2)CCC(=O)CC1
InChIInChI=1S/C21H32O3/c1-3-23-18(2)24-17-21(15-12-20(22)13-16-21)14-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,18H,3,7-8,11-17H2,1-2H3
InChIKeyPWQKBWQOVBTKKQ-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one?
The IUPAC name of 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one (CID 68631956) is 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one.
What is the SMILES notation for 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one?
The canonical SMILES for 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one is CCOC(C)OCC1(CCCCc2ccccc2)CCC(=O)CC1.
What is the InChIKey of 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one?
The InChIKey is PWQKBWQOVBTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-23-18(2)24-17-21(15-12-20(22)13-16-21)14-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,18H,3,7-8,11-17H2,1-2H3.
What are the key properties of 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one?
4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one has a molecular weight of 332.48 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxymethyl)-4-(4-phenylbutyl)cyclohexan-1-one is sourced from PubChem (CID 68631956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).