propanoyl 2-hydroxy-2-methylhexanoate

C10H18O4 — CID 118322734

IUPACpropanoyl 2-hydroxy-2-methylhexanoate
SMILESCCCCC(C)(O)C(=O)OC(=O)CC
InChIInChI=1S/C10H18O4/c1-4-6-7-10(3,13)9(12)14-8(11)5-2/h13H,4-7H2,1-3H3
InChIKeyJRNORONSCLSCHD-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.41
Rot. Bonds5

About propanoyl 2-hydroxy-2-methylhexanoate

propanoyl 2-hydroxy-2-methylhexanoate (PubChem CID 118322734) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is propanoyl 2-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Namepropanoyl 2-hydroxy-2-methylhexanoate
PubChem CID118322734
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namepropanoyl 2-hydroxy-2-methylhexanoate
SMILESCCCCC(C)(O)C(=O)OC(=O)CC
InChIInChI=1S/C10H18O4/c1-4-6-7-10(3,13)9(12)14-8(11)5-2/h13H,4-7H2,1-3H3
InChIKeyJRNORONSCLSCHD-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propanoyl 2-hydroxy-2-methylpentanoate
CID 175004334
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
propanoyl (113C)propanoate
CID 91179573
pentanoyl 3-hydroxy-2,2-dimethylpropanoate
CID 174800494
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
5,5-dimethyldecyl propanoate
CID 155717972
1,3-dihydroxy-3-methylnonan-2-one
CID 13486012
methyl 2-methoxy-2-methylhexanoate
CID 91619299

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-hydroxy-2-methylhexanoate?
The IUPAC name of propanoyl 2-hydroxy-2-methylhexanoate (CID 118322734) is propanoyl 2-hydroxy-2-methylhexanoate.
What is the SMILES notation for propanoyl 2-hydroxy-2-methylhexanoate?
The canonical SMILES for propanoyl 2-hydroxy-2-methylhexanoate is CCCCC(C)(O)C(=O)OC(=O)CC.
What is the InChIKey of propanoyl 2-hydroxy-2-methylhexanoate?
The InChIKey is JRNORONSCLSCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-6-7-10(3,13)9(12)14-8(11)5-2/h13H,4-7H2,1-3H3.
What are the key properties of propanoyl 2-hydroxy-2-methylhexanoate?
propanoyl 2-hydroxy-2-methylhexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-hydroxy-2-methylhexanoate is sourced from PubChem (CID 118322734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).