(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate

C16H30O2 — CID 3020403

IUPAC(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O2/c1-15(2,3)11-14(17)18-13-9-7-12(8-10-13)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyLPQUATADXCTKFO-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.57
Rot. Bonds2

About (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate

(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate (PubChem CID 3020403) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate
PubChem CID3020403
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O2/c1-15(2,3)11-14(17)18-13-9-7-12(8-10-13)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyLPQUATADXCTKFO-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Conifer acetate
CID 62240
4-tert-Butylcyclohexyl acetate
CID 36081
2-tert-Butylcyclohexyl acetate
CID 62334
Isopropyl cyclohexylpropionate
CID 95689
3-tert-Butylcyclohexyl acetate
CID 89315
2-tert-Butylcyclohexyl acetate, cis-
CID 21116400
Cyclohexanol, 2-(1,1-dimethylethyl)-4-methyl-, 1-acetate
CID 16206258
2-tert-Butylcyclohexyl acetate, trans-
CID 88481
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-propanoate
CID 162423
Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-propanoate
CID 82610
Cyclohexanepropanol, alpha,beta,2,6,6-pentamethyl-, 1-acetate
CID 108426
Cyclohexanepropanol, alpha,2,2,6-tetramethyl-, 1-acetate
CID 109468

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate (CID 3020403) is (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate?
The InChIKey is LPQUATADXCTKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-15(2,3)11-14(17)18-13-9-7-12(8-10-13)16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate?
(4-tert-butylcyclohexyl) 3,3-dimethylbutanoate has a molecular weight of 254.41 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 3020403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).