(1-pentylcyclopentyl) 2,2-dimethylbutanoate

C16H30O2 — CID 118933720

IUPAC(1-pentylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCCCCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-5-7-8-11-16(12-9-10-13-16)18-14(17)15(3,4)6-2/h5-13H2,1-4H3
InChIKeyIXMMBAOTCAIHMT-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.86
Rot. Bonds7

About (1-pentylcyclopentyl) 2,2-dimethylbutanoate

(1-pentylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 118933720) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (1-pentylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-pentylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID118933720
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(1-pentylcyclopentyl) 2,2-dimethylbutanoate
SMILESCCCCCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H30O2/c1-5-7-8-11-16(12-9-10-13-16)18-14(17)15(3,4)6-2/h5-13H2,1-4H3
InChIKeyIXMMBAOTCAIHMT-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1-pentylcyclohexyl) butanedioate
CID 174843513
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272
(1-pentylcyclohexyl) butanoate
CID 101311537
[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966

Frequently Asked Questions

What is the IUPAC name of (1-pentylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-pentylcyclopentyl) 2,2-dimethylbutanoate (CID 118933720) is (1-pentylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-pentylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-pentylcyclopentyl) 2,2-dimethylbutanoate is CCCCCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of (1-pentylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is IXMMBAOTCAIHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-8-11-16(12-9-10-13-16)18-14(17)15(3,4)6-2/h5-13H2,1-4H3.
What are the key properties of (1-pentylcyclopentyl) 2,2-dimethylbutanoate?
(1-pentylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 254.41 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118933720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).