pentyl 2-ethyl-2-hydroxypentanoate

C12H24O3 — CID 174930483

IUPACpentyl 2-ethyl-2-hydroxypentanoate
SMILESCCCCCOC(=O)C(O)(CC)CCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-15-11(13)12(14,6-3)9-5-2/h14H,4-10H2,1-3H3
InChIKeyDAEDGVSWRCOWJN-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds8

About pentyl 2-ethyl-2-hydroxypentanoate

pentyl 2-ethyl-2-hydroxypentanoate (PubChem CID 174930483) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is pentyl 2-ethyl-2-hydroxypentanoate.

Molecular Properties

Compound Namepentyl 2-ethyl-2-hydroxypentanoate
PubChem CID174930483
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namepentyl 2-ethyl-2-hydroxypentanoate
SMILESCCCCCOC(=O)C(O)(CC)CCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-15-11(13)12(14,6-3)9-5-2/h14H,4-10H2,1-3H3
InChIKeyDAEDGVSWRCOWJN-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
heptyl 2,2-dimethylpentanoate
CID 138486216
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
pentyl 2,2-dimethylbutanoate
CID 59940538
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327

Frequently Asked Questions

What is the IUPAC name of pentyl 2-ethyl-2-hydroxypentanoate?
The IUPAC name of pentyl 2-ethyl-2-hydroxypentanoate (CID 174930483) is pentyl 2-ethyl-2-hydroxypentanoate.
What is the SMILES notation for pentyl 2-ethyl-2-hydroxypentanoate?
The canonical SMILES for pentyl 2-ethyl-2-hydroxypentanoate is CCCCCOC(=O)C(O)(CC)CCC.
What is the InChIKey of pentyl 2-ethyl-2-hydroxypentanoate?
The InChIKey is DAEDGVSWRCOWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-8-10-15-11(13)12(14,6-3)9-5-2/h14H,4-10H2,1-3H3.
What are the key properties of pentyl 2-ethyl-2-hydroxypentanoate?
pentyl 2-ethyl-2-hydroxypentanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-ethyl-2-hydroxypentanoate is sourced from PubChem (CID 174930483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).