(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate

C20H38O3 — CID 123853754

IUPAC(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
SMILESCCCC(C)(CCC)C(=O)OC(CC(C)C)OC1CCCCC1
InChIInChI=1S/C20H38O3/c1-6-13-20(5,14-7-2)19(21)23-18(15-16(3)4)22-17-11-9-8-10-12-17/h16-18H,6-15H2,1-5H3
InChIKeyUCHYGCGWMCPBHE-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.86
Rot. Bonds10

About (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate

(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate (PubChem CID 123853754) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
PubChem CID123853754
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
SMILESCCCC(C)(CCC)C(=O)OC(CC(C)C)OC1CCCCC1
InChIInChI=1S/C20H38O3/c1-6-13-20(5,14-7-2)19(21)23-18(15-16(3)4)22-17-11-9-8-10-12-17/h16-18H,6-15H2,1-5H3
InChIKeyUCHYGCGWMCPBHE-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.86
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-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
CID 144561227
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 144560546
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane
CID 144560644
cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
3-cyclohexyloxy-2-hydroxy-5-methylhexanamide
CID 134349565
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate?
The IUPAC name of (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate (CID 123853754) is (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate.
What is the SMILES notation for (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate?
The canonical SMILES for (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate is CCCC(C)(CCC)C(=O)OC(CC(C)C)OC1CCCCC1.
What is the InChIKey of (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate?
The InChIKey is UCHYGCGWMCPBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-6-13-20(5,14-7-2)19(21)23-18(15-16(3)4)22-17-11-9-8-10-12-17/h16-18H,6-15H2,1-5H3.
What are the key properties of (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate?
(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate has a molecular weight of 326.52 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate is sourced from PubChem (CID 123853754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).