ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate

C16H32O2 — CID 123269776

IUPACethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCOC(=O)C(C(C)CC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C16H32O2/c1-9-16(7,8)13(14(17)18-10-2)12(3)11-15(4,5)6/h12-13H,9-11H2,1-8H3
InChIKeyXZBZVHFMOJFOCM-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.67
Rot. Bonds6

About ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate

ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 123269776) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID123269776
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCOC(=O)C(C(C)CC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C16H32O2/c1-9-16(7,8)13(14(17)18-10-2)12(3)11-15(4,5)6/h12-13H,9-11H2,1-8H3
InChIKeyXZBZVHFMOJFOCM-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
[3,5,5-trimethyl-2-(2-methylpentan-2-yl)hexanoyl] 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboperoxoate
CID 140808581
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
3-ethoxy-4,4-dimethyl-2-(2-methylbutan-2-yl)pentanoyl chloride
CID 87162930
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
ethyl 2,3-dimethylpentanoate
CID 55255239
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 123269776) is ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate is CCOC(=O)C(C(C)CC(C)(C)C)C(C)(C)CC.
What is the InChIKey of ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is XZBZVHFMOJFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-9-16(7,8)13(14(17)18-10-2)12(3)11-15(4,5)6/h12-13H,9-11H2,1-8H3.
What are the key properties of ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 256.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5,5-trimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 123269776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).