[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate

C16H30O2 — CID 122644606

IUPAC[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(C)(CC)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-6-13(4)14(17)18-16(11-9-10-12-16)15(5,7-2)8-3/h13H,6-12H2,1-5H3
InChIKeyBWQDZYLJQJGJRX-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.71
Rot. Bonds6

About [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate

[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate (PubChem CID 122644606) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
PubChem CID122644606
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(C)(CC)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-6-13(4)14(17)18-16(11-9-10-12-16)15(5,7-2)8-3/h13H,6-12H2,1-5H3
InChIKeyBWQDZYLJQJGJRX-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-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161454309
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473
[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
CID 172546319
[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
CID 160926216
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate
CID 89107808

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate?
The IUPAC name of [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate (CID 122644606) is [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate.
What is the SMILES notation for [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate?
The canonical SMILES for [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate is CCC(C)C(=O)OC1(C(C)(CC)CC)CCCC1.
What is the InChIKey of [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate?
The InChIKey is BWQDZYLJQJGJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-13(4)14(17)18-16(11-9-10-12-16)15(5,7-2)8-3/h13H,6-12H2,1-5H3.
What are the key properties of [1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate?
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate 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-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate is sourced from PubChem (CID 122644606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).