1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate

C21H40O3 — CID 123586201

IUPAC1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCCCC1
InChIInChI=1S/C21H40O3/c1-9-17(23-16-13-11-10-12-14-16)24-18(22)21(8,20(5,6)7)15-19(2,3)4/h16-17H,9-15H2,1-8H3
InChIKeyOPPYCWVQBOQKMR-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.10
Rot. Bonds6

About 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate

1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123586201) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123586201
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCCCC1
InChIInChI=1S/C21H40O3/c1-9-17(23-16-13-11-10-12-14-16)24-18(22)21(8,20(5,6)7)15-19(2,3)4/h16-17H,9-15H2,1-8H3
InChIKeyOPPYCWVQBOQKMR-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.10
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-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 144560546
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
CID 123853754
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
CID 144561227
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123936375
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123586201) is 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate is CCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is OPPYCWVQBOQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-9-17(23-16-13-11-10-12-14-16)24-18(22)21(8,20(5,6)7)15-19(2,3)4/h16-17H,9-15H2,1-8H3.
What are the key properties of 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 340.55 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123586201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).