(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate

C16H30O2 — CID 137432473

IUPAC(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
SMILESCC(C(=O)OC1(C(C)(C)C)CCCC1)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-12(14(2,3)4)13(17)18-16(15(5,6)7)10-8-9-11-16/h12H,8-11H2,1-7H3
InChIKeyMWLKZUWOTSDWAY-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.57
Rot. Bonds2

About (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate

(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate (PubChem CID 137432473) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
PubChem CID137432473
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
SMILESCC(C(=O)OC1(C(C)(C)C)CCCC1)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-12(14(2,3)4)13(17)18-16(15(5,6)7)10-8-9-11-16/h12H,8-11H2,1-7H3
InChIKeyMWLKZUWOTSDWAY-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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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate?
The IUPAC name of (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate (CID 137432473) is (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate.
What is the SMILES notation for (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate?
The canonical SMILES for (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate is CC(C(=O)OC1(C(C)(C)C)CCCC1)C(C)(C)C.
What is the InChIKey of (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate?
The InChIKey is MWLKZUWOTSDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-12(14(2,3)4)13(17)18-16(15(5,6)7)10-8-9-11-16/h12H,8-11H2,1-7H3.
What are the key properties of (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate?
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate 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 (1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate is sourced from PubChem (CID 137432473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).