3,3-diethoxydodecylcyclohexane

C22H44O2 — CID 151185509

IUPAC3,3-diethoxydodecylcyclohexane
SMILESCCCCCCCCCC(CCC1CCCCC1)(OCC)OCC
InChIInChI=1S/C22H44O2/c1-4-7-8-9-10-11-15-19-22(23-5-2,24-6-3)20-18-21-16-13-12-14-17-21/h21H,4-20H2,1-3H3
InChIKeyNFFDRNMESXSYHG-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.26
Rot. Bonds15

About 3,3-diethoxydodecylcyclohexane

3,3-diethoxydodecylcyclohexane (PubChem CID 151185509) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 3,3-diethoxydodecylcyclohexane.

Molecular Properties

Compound Name3,3-diethoxydodecylcyclohexane
PubChem CID151185509
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name3,3-diethoxydodecylcyclohexane
SMILESCCCCCCCCCC(CCC1CCCCC1)(OCC)OCC
InChIInChI=1S/C22H44O2/c1-4-7-8-9-10-11-15-19-22(23-5-2,24-6-3)20-18-21-16-13-12-14-17-21/h21H,4-20H2,1-3H3
InChIKeyNFFDRNMESXSYHG-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-diethoxydodecylcyclohexane?
The IUPAC name of 3,3-diethoxydodecylcyclohexane (CID 151185509) is 3,3-diethoxydodecylcyclohexane.
What is the SMILES notation for 3,3-diethoxydodecylcyclohexane?
The canonical SMILES for 3,3-diethoxydodecylcyclohexane is CCCCCCCCCC(CCC1CCCCC1)(OCC)OCC.
What is the InChIKey of 3,3-diethoxydodecylcyclohexane?
The InChIKey is NFFDRNMESXSYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-7-8-9-10-11-15-19-22(23-5-2,24-6-3)20-18-21-16-13-12-14-17-21/h21H,4-20H2,1-3H3.
What are the key properties of 3,3-diethoxydodecylcyclohexane?
3,3-diethoxydodecylcyclohexane has a molecular weight of 340.59 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxydodecylcyclohexane is sourced from PubChem (CID 151185509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).