(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate

C19H36O2 — CID 123892325

IUPAC(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-8-18(5,6)14-15(17(2,3)4)16(20)21-19(7)12-10-9-11-13-19/h15H,8-14H2,1-7H3
InChIKeyNWMTZCLWINJING-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.74
Rot. Bonds5

About (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate

(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate (PubChem CID 123892325) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
PubChem CID123892325
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-8-18(5,6)14-15(17(2,3)4)16(20)21-19(7)12-10-9-11-13-19/h15H,8-14H2,1-7H3
InChIKeyNWMTZCLWINJING-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl]cyclohexyl] 2-tert-butyl-4,4-dimethylhexanoate
CID 87167120
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
(1-methylcyclohexyl) acetate;propane
CID 143035856
(1-methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexyl]oxyacetate
CID 123191169
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
bis(1-methylcyclohexyl) oxalate
CID 154101354
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate?
The IUPAC name of (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate (CID 123892325) is (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate?
The canonical SMILES for (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate is CCC(C)(C)CC(C(=O)OC1(C)CCCCC1)C(C)(C)C.
What is the InChIKey of (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate?
The InChIKey is NWMTZCLWINJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-8-18(5,6)14-15(17(2,3)4)16(20)21-19(7)12-10-9-11-13-19/h15H,8-14H2,1-7H3.
What are the key properties of (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate?
(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate has a molecular weight of 296.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate is sourced from PubChem (CID 123892325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).