(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate

C18H34O2 — CID 67949280

IUPAC(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(C)CC1CCCCC1
InChIInChI=1S/C18H34O2/c1-6-16(20-17(19)18(4,5)7-2)14(3)13-15-11-9-8-10-12-15/h14-16H,6-13H2,1-5H3
InChIKeyISJQCUNWKPZTTF-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.35
Rot. Bonds7

About (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate

(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate (PubChem CID 67949280) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
PubChem CID67949280
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(C)CC1CCCCC1
InChIInChI=1S/C18H34O2/c1-6-16(20-17(19)18(4,5)7-2)14(3)13-15-11-9-8-10-12-15/h14-16H,6-13H2,1-5H3
InChIKeyISJQCUNWKPZTTF-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate (CID 67949280) is (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate is CCC(OC(=O)C(C)(C)CC)C(C)CC1CCCCC1.
What is the InChIKey of (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is ISJQCUNWKPZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-6-16(20-17(19)18(4,5)7-2)14(3)13-15-11-9-8-10-12-15/h14-16H,6-13H2,1-5H3.
What are the key properties of (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate?
(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 282.47 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 67949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).