(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate

C16H30O2 — CID 121368371

IUPAC(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(CC)C1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-6-13(7-2)16(11-9-10-12-16)18-14(17)15(4,5)8-3/h13H,6-12H2,1-5H3
InChIKeyWCFBNNYIEJEOKW-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.71
Rot. Bonds6

About (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate

(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 121368371) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID121368371
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCC(CC)C1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-6-13(7-2)16(11-9-10-12-16)18-14(17)15(4,5)8-3/h13H,6-12H2,1-5H3
InChIKeyWCFBNNYIEJEOKW-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1-pentan-3-ylcyclohexyl) 2-(iodoamino)-2-methylbutanoate
CID 126664054
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161337095
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097

Frequently Asked Questions

What is the IUPAC name of (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate (CID 121368371) is (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(CC)C1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is WCFBNNYIEJEOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-13(7-2)16(11-9-10-12-16)18-14(17)15(4,5)8-3/h13H,6-12H2,1-5H3.
What are the key properties of (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate?
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 254.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 121368371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).