2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate

C16H32O3 — CID 118963900

IUPAC2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCC(C)COC(=O)C(CO)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O3/c1-12(2)9-19-13(18)16(11-17,15(6,7)8)10-14(3,4)5/h12,17H,9-11H2,1-8H3
InChIKeyYOUVKXOGQWPQEH-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.65
Rot. Bonds5

About 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate

2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate (PubChem CID 118963900) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
PubChem CID118963900
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCC(C)COC(=O)C(CO)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O3/c1-12(2)9-19-13(18)16(11-17,15(6,7)8)10-14(3,4)5/h12,17H,9-11H2,1-8H3
InChIKeyYOUVKXOGQWPQEH-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate
CID 89086693
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
CID 139989397
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
[2-methyl-1-(2-methylpropoxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 153381894
2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 153381891
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-methylpropyl 2-(ethylamino)-2-methylpropanoate
CID 62821579
1-O-butyl 5-O-(2-methylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 126725784
2-methylpropyl 2-amino-2-cyclopropylpropanoate
CID 61277456
2-methylpropoxycarbonyl 2,2-dimethylpropanoate
CID 131856806
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The IUPAC name of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate (CID 118963900) is 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The canonical SMILES for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate is CC(C)COC(=O)C(CO)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The InChIKey is YOUVKXOGQWPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-12(2)9-19-13(18)16(11-17,15(6,7)8)10-14(3,4)5/h12,17H,9-11H2,1-8H3.
What are the key properties of 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate has a molecular weight of 272.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 118963900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).