3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate

C17H34O2 — CID 123699333

IUPAC3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)C(C)(CC)OC(=O)C(C)(CC)C(C)(C)C
InChIInChI=1S/C17H34O2/c1-10-13(4)17(9,12-3)19-14(18)16(8,11-2)15(5,6)7/h13H,10-12H2,1-9H3
InChIKeyFTOIVXJNQMQYQQ-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.21
Rot. Bonds6

About 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate

3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 123699333) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID123699333
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)C(C)(CC)OC(=O)C(C)(CC)C(C)(C)C
InChIInChI=1S/C17H34O2/c1-10-13(4)17(9,12-3)19-14(18)16(8,11-2)15(5,6)7/h13H,10-12H2,1-9H3
InChIKeyFTOIVXJNQMQYQQ-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89417553
3,4-dimethylhexan-3-yl nitrate
CID 139910361
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate (CID 123699333) is 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate is CCC(C)C(C)(CC)OC(=O)C(C)(CC)C(C)(C)C.
What is the InChIKey of 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is FTOIVXJNQMQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-10-13(4)17(9,12-3)19-14(18)16(8,11-2)15(5,6)7/h13H,10-12H2,1-9H3.
What are the key properties of 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate?
3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 270.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 123699333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).