(1-methylcyclohexyl) 2,3,3-trimethylpentanoate

C15H28O2 — CID 123317170

IUPAC(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C15H28O2/c1-6-14(3,4)12(2)13(16)17-15(5)10-8-7-9-11-15/h12H,6-11H2,1-5H3
InChIKeyUFXTWXMBCVJLEF-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.32
Rot. Bonds4

About (1-methylcyclohexyl) 2,3,3-trimethylpentanoate

(1-methylcyclohexyl) 2,3,3-trimethylpentanoate (PubChem CID 123317170) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,3,3-trimethylpentanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
PubChem CID123317170
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C15H28O2/c1-6-14(3,4)12(2)13(16)17-15(5)10-8-7-9-11-15/h12H,6-11H2,1-5H3
InChIKeyUFXTWXMBCVJLEF-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
bis(1-methylcyclohexyl) oxalate
CID 154101354
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
2,3,3-trimethylpentaneperoxoic acid
CID 87773929
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-methylcyclopentyl) 2-(2-aminoaziridin-2-yl)-2-methylbutanoate
CID 163897971
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
(1-methylcyclohexyl) acetate;propane
CID 143035856
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2,3,3-trimethylpentanoate?
The IUPAC name of (1-methylcyclohexyl) 2,3,3-trimethylpentanoate (CID 123317170) is (1-methylcyclohexyl) 2,3,3-trimethylpentanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2,3,3-trimethylpentanoate?
The canonical SMILES for (1-methylcyclohexyl) 2,3,3-trimethylpentanoate is CCC(C)(C)C(C)C(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2,3,3-trimethylpentanoate?
The InChIKey is UFXTWXMBCVJLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-14(3,4)12(2)13(16)17-15(5)10-8-7-9-11-15/h12H,6-11H2,1-5H3.
What are the key properties of (1-methylcyclohexyl) 2,3,3-trimethylpentanoate?
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate has a molecular weight of 240.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,3,3-trimethylpentanoate is sourced from PubChem (CID 123317170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).