2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate

C16H32O2 — CID 123798654

IUPAC2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate
SMILESCCC(C)(OC(=O)C(C)(C)CC(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-16(9,14(4,5)6)18-13(17)15(7,8)11-12(2)3/h12H,10-11H2,1-9H3
InChIKeyZPDQPHCIDWVQOG-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.82
Rot. Bonds5

About 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate

2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate (PubChem CID 123798654) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate
PubChem CID123798654
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate
SMILESCCC(C)(OC(=O)C(C)(C)CC(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-16(9,14(4,5)6)18-13(17)15(7,8)11-12(2)3/h12H,10-11H2,1-9H3
InChIKeyZPDQPHCIDWVQOG-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
methoxysilyl 2,2,4-trimethylpentanoate
CID 174849362
3,3,5-trimethylhexan-2-one
CID 2776079
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
lithium;potassium;bis(2,2,3-trimethylpentan-3-yl) propanedioate;hydride
CID 175224821
2,2,3,5-tetramethylhexan-3-yl but-3-enoate
CID 88886584
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
(2,5-dioxopyrrolidin-1-yl) 2,2,4-trimethylpentanoate
CID 129106442

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate?
The IUPAC name of 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate (CID 123798654) is 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate.
What is the SMILES notation for 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate?
The canonical SMILES for 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate is CCC(C)(OC(=O)C(C)(C)CC(C)C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate?
The InChIKey is ZPDQPHCIDWVQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-10-16(9,14(4,5)6)18-13(17)15(7,8)11-12(2)3/h12H,10-11H2,1-9H3.
What are the key properties of 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate?
2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate has a molecular weight of 256.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate is sourced from PubChem (CID 123798654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).