pentyl 2,2-dimethylbutanoate

C11H22O2 — CID 59940538

IUPACpentyl 2,2-dimethylbutanoate
SMILESCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H22O2/c1-5-7-8-9-13-10(12)11(3,4)6-2/h5-9H2,1-4H3
InChIKeyQHOOAZOPYJNMRU-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds6

About pentyl 2,2-dimethylbutanoate

pentyl 2,2-dimethylbutanoate (PubChem CID 59940538) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is pentyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namepentyl 2,2-dimethylbutanoate
PubChem CID59940538
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namepentyl 2,2-dimethylbutanoate
SMILESCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H22O2/c1-5-7-8-9-13-10(12)11(3,4)6-2/h5-9H2,1-4H3
InChIKeyQHOOAZOPYJNMRU-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
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

tridecyl 2,2-dimethylbutanoate
CID 59651442
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
heptyl 2,2-dimethylpentanoate
CID 138486216
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
decyl 3-ethoxy-2,2-dimethylpropanoate
CID 175299622
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of pentyl 2,2-dimethylbutanoate?
The IUPAC name of pentyl 2,2-dimethylbutanoate (CID 59940538) is pentyl 2,2-dimethylbutanoate.
What is the SMILES notation for pentyl 2,2-dimethylbutanoate?
The canonical SMILES for pentyl 2,2-dimethylbutanoate is CCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of pentyl 2,2-dimethylbutanoate?
The InChIKey is QHOOAZOPYJNMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-8-9-13-10(12)11(3,4)6-2/h5-9H2,1-4H3.
What are the key properties of pentyl 2,2-dimethylbutanoate?
pentyl 2,2-dimethylbutanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).