pentyl 2-hydroxy-2-methylhexanoate

C12H24O3 — CID 118322754

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

About pentyl 2-hydroxy-2-methylhexanoate

pentyl 2-hydroxy-2-methylhexanoate (PubChem CID 118322754) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is pentyl 2-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Namepentyl 2-hydroxy-2-methylhexanoate
PubChem CID118322754
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namepentyl 2-hydroxy-2-methylhexanoate
SMILESCCCCCOC(=O)C(C)(O)CCCC
InChIInChI=1S/C12H24O3/c1-4-6-8-10-15-11(13)12(3,14)9-7-5-2/h14H,4-10H2,1-3H3
InChIKeyGLYYZAVSUQQHQS-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

pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620

Frequently Asked Questions

What is the IUPAC name of pentyl 2-hydroxy-2-methylhexanoate?
The IUPAC name of pentyl 2-hydroxy-2-methylhexanoate (CID 118322754) is pentyl 2-hydroxy-2-methylhexanoate.
What is the SMILES notation for pentyl 2-hydroxy-2-methylhexanoate?
The canonical SMILES for pentyl 2-hydroxy-2-methylhexanoate is CCCCCOC(=O)C(C)(O)CCCC.
What is the InChIKey of pentyl 2-hydroxy-2-methylhexanoate?
The InChIKey is GLYYZAVSUQQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-8-10-15-11(13)12(3,14)9-7-5-2/h14H,4-10H2,1-3H3.
What are the key properties of pentyl 2-hydroxy-2-methylhexanoate?
pentyl 2-hydroxy-2-methylhexanoate 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-hydroxy-2-methylhexanoate is sourced from PubChem (CID 118322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).