(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

C22H44O2 — CID 123364533

IUPAC(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O2/c1-15(2)22(16(3)4,17(5)6)24-18(23)21(13,20(10,11)12)14-19(7,8)9/h15-17H,14H2,1-13H3
InChIKeyGCAKDLARKQJUGR-UHFFFAOYSA-N
MW340.59 g/mol
LogP6.72
Rot. Bonds6

About (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123364533) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123364533
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H44O2/c1-15(2)22(16(3)4,17(5)6)24-18(23)21(13,20(10,11)12)14-19(7,8)9/h15-17H,14H2,1-13H3
InChIKeyGCAKDLARKQJUGR-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123574282
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155129067
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123364533) is (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is GCAKDLARKQJUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-15(2)22(16(3)4,17(5)6)24-18(23)21(13,20(10,11)12)14-19(7,8)9/h15-17H,14H2,1-13H3.
What are the key properties of (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 340.59 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123364533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).