2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate

C16H28O4 — CID 142609752

IUPAC2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCCC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyNXXLZUSSCXHTOE-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.34
Rot. Bonds6

About 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate

2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (PubChem CID 142609752) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.

Molecular Properties

Compound Name2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
PubChem CID142609752
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCCC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyNXXLZUSSCXHTOE-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propanoyloxyethyl 2-(3-methylcyclohexyl)propanoate
CID 142609759
2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate
CID 155238016
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate
CID 155227666
2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate
CID 142609751
2-[1-(3,3-dimethylcyclopentyl)ethoxy]propyl propanoate
CID 19809722
3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
CID 155227677
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one
CID 19809719
[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate
CID 91213565
2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethanol
CID 59184443
[2-oxo-2-[(1S,2S)-2,6,6-trimethylcycloheptyl]oxyethyl] propanoate
CID 102295912

Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The IUPAC name of 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (CID 142609752) is 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.
What is the SMILES notation for 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The canonical SMILES for 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is CCC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1.
What is the InChIKey of 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The InChIKey is NXXLZUSSCXHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-14(17)19-9-10-20-15(18)12(2)13-7-6-8-16(3,4)11-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate has a molecular weight of 284.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is sourced from PubChem (CID 142609752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).