(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate

C23H44O3 — CID 144560546

IUPAC(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(CC(C)(C)C)OC1CCCCC1)C(C)(C)C
InChIInChI=1S/C23H44O3/c1-17(2)15-23(9,22(6,7)8)20(24)26-19(16-21(3,4)5)25-18-13-11-10-12-14-18/h17-19H,10-16H2,1-9H3
InChIKeyXDJGRWYRXAFQKD-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.74
Rot. Bonds7

About (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate

(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 144560546) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID144560546
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(CC(C)(C)C)OC1CCCCC1)C(C)(C)C
InChIInChI=1S/C23H44O3/c1-17(2)15-23(9,22(6,7)8)20(24)26-19(16-21(3,4)5)25-18-13-11-10-12-14-18/h17-19H,10-16H2,1-9H3
InChIKeyXDJGRWYRXAFQKD-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate with MolForge

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Related Compounds

1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
CID 123853754
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3,3-dimethylbutyl] 2,2-dimethylbutanoate
CID 118200313
(1-cyclohexyloxy-3,3-dimethylbutyl) formate;2,2-dimethylbutane
CID 144690616
1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
CID 144561227
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
2-cyclohexyloxypropan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 134286032
4-[(2-methylpropan-2-yl)oxy]butan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 89324918

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate (CID 144560546) is (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate is CC(C)CC(C)(C(=O)OC(CC(C)(C)C)OC1CCCCC1)C(C)(C)C.
What is the InChIKey of (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is XDJGRWYRXAFQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-17(2)15-23(9,22(6,7)8)20(24)26-19(16-21(3,4)5)25-18-13-11-10-12-14-18/h17-19H,10-16H2,1-9H3.
What are the key properties of (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate?
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 368.60 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 144560546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).