pentanoyl 3-hydroxy-2,2-dimethylpropanoate

C10H18O4 — CID 174800494

IUPACpentanoyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCC(=O)OC(=O)C(C)(C)CO
InChIInChI=1S/C10H18O4/c1-4-5-6-8(12)14-9(13)10(2,3)7-11/h11H,4-7H2,1-3H3
InChIKeyTWKBVAHJFQLYQB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.26
Rot. Bonds5

About pentanoyl 3-hydroxy-2,2-dimethylpropanoate

pentanoyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 174800494) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is pentanoyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepentanoyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID174800494
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namepentanoyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCCCCC(=O)OC(=O)C(C)(C)CO
InChIInChI=1S/C10H18O4/c1-4-5-6-8(12)14-9(13)10(2,3)7-11/h11H,4-7H2,1-3H3
InChIKeyTWKBVAHJFQLYQB-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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

2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
dipentanoyl hexanedioate
CID 174373362
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
dodecanoyl dodecanoate;ethanol
CID 157135932
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472

Frequently Asked Questions

What is the IUPAC name of pentanoyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of pentanoyl 3-hydroxy-2,2-dimethylpropanoate (CID 174800494) is pentanoyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for pentanoyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for pentanoyl 3-hydroxy-2,2-dimethylpropanoate is CCCCC(=O)OC(=O)C(C)(C)CO.
What is the InChIKey of pentanoyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is TWKBVAHJFQLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-6-8(12)14-9(13)10(2,3)7-11/h11H,4-7H2,1-3H3.
What are the key properties of pentanoyl 3-hydroxy-2,2-dimethylpropanoate?
pentanoyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 202.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 174800494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).