1-(2,4-dimethylcyclohexyl)oxyethyl acetate

C12H22O3 — CID 143197440

IUPAC1-(2,4-dimethylcyclohexyl)oxyethyl acetate
SMILESCC(=O)OC(C)OC1CCC(C)CC1C
InChIInChI=1S/C12H22O3/c1-8-5-6-12(9(2)7-8)15-11(4)14-10(3)13/h8-9,11-12H,5-7H2,1-4H3
InChIKeyHKFSGDCFHFHBNJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.74
Rot. Bonds3

About 1-(2,4-dimethylcyclohexyl)oxyethyl acetate

1-(2,4-dimethylcyclohexyl)oxyethyl acetate (PubChem CID 143197440) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(2,4-dimethylcyclohexyl)oxyethyl acetate.

Molecular Properties

Compound Name1-(2,4-dimethylcyclohexyl)oxyethyl acetate
PubChem CID143197440
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(2,4-dimethylcyclohexyl)oxyethyl acetate
SMILESCC(=O)OC(C)OC1CCC(C)CC1C
InChIInChI=1S/C12H22O3/c1-8-5-6-12(9(2)7-8)15-11(4)14-10(3)13/h8-9,11-12H,5-7H2,1-4H3
InChIKeyHKFSGDCFHFHBNJ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyloxyethyl acetate
CID 58944284
1-cyclohexyloxyethyl acetate
CID 58944366
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
(2,4-dimethylcyclohexyl) propanoate
CID 129231866
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089
2-fluoro-4-methyl-1-propan-2-yloxycyclohexane
CID 129120859
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874
[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate
CID 102202477
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylcyclohexyl)oxyethyl acetate?
The IUPAC name of 1-(2,4-dimethylcyclohexyl)oxyethyl acetate (CID 143197440) is 1-(2,4-dimethylcyclohexyl)oxyethyl acetate.
What is the SMILES notation for 1-(2,4-dimethylcyclohexyl)oxyethyl acetate?
The canonical SMILES for 1-(2,4-dimethylcyclohexyl)oxyethyl acetate is CC(=O)OC(C)OC1CCC(C)CC1C.
What is the InChIKey of 1-(2,4-dimethylcyclohexyl)oxyethyl acetate?
The InChIKey is HKFSGDCFHFHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-5-6-12(9(2)7-8)15-11(4)14-10(3)13/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 1-(2,4-dimethylcyclohexyl)oxyethyl acetate?
1-(2,4-dimethylcyclohexyl)oxyethyl acetate has a molecular weight of 214.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylcyclohexyl)oxyethyl acetate is sourced from PubChem (CID 143197440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).