2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate

C27H52O5 — CID 123762820

IUPAC2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate
SMILESCCOCCOCCOCCOC(=O)CC1CCCC(CCCC(C)CCCC(C)C)C1
InChIInChI=1S/C27H52O5/c1-5-29-15-16-30-17-18-31-19-20-32-27(28)22-26-14-8-13-25(21-26)12-7-11-24(4)10-6-9-23(2)3/h23-26H,5-22H2,1-4H3
InChIKeyUODICGYNRVEJGV-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.43
Rot. Bonds20

About 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate (PubChem CID 123762820) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate
PubChem CID123762820
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate
SMILESCCOCCOCCOCCOC(=O)CC1CCCC(CCCC(C)CCCC(C)C)C1
InChIInChI=1S/C27H52O5/c1-5-29-15-16-30-17-18-31-19-20-32-27(28)22-26-14-8-13-25(21-26)12-7-11-24(4)10-6-9-23(2)3/h23-26H,5-22H2,1-4H3
InChIKeyUODICGYNRVEJGV-UHFFFAOYSA-N
XLogP6.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 71014506
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71015515
2-ethoxyethyl 2-piperidin-3-ylacetate
CID 62690313
dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 144537537
3-(4-methylpentyl)cyclohexan-1-amine
CID 83169215
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[4-(4,8-dimethylnonyl)-2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methoxyethyl]cyclohexyl]-2-methoxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 88925489
4-(4,8-dimethylnonyl)-1-N-methylidenecyclohexane-1,2-dicarboxamide
CID 123266037
3-(3-ethoxypropyl)cyclohexan-1-amine
CID 65178011
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
CID 169000947
4-methylpentyl 2-piperidin-4-ylacetate
CID 79608603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate (CID 123762820) is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate is CCOCCOCCOCCOC(=O)CC1CCCC(CCCC(C)CCCC(C)C)C1.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate?
The InChIKey is UODICGYNRVEJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-5-29-15-16-30-17-18-31-19-20-32-27(28)22-26-14-8-13-25(21-26)12-7-11-24(4)10-6-9-23(2)3/h23-26H,5-22H2,1-4H3.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate?
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate has a molecular weight of 456.71 g/mol, XLogP of 6.43, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate is sourced from PubChem (CID 123762820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).