3,5,5-trimethylheptan-3-yl 2-methylpropanoate

C14H28O2 — CID 126669173

IUPAC3,5,5-trimethylheptan-3-yl 2-methylpropanoate
SMILESCCC(C)(C)CC(C)(CC)OC(=O)C(C)C
InChIInChI=1S/C14H28O2/c1-8-13(5,6)10-14(7,9-2)16-12(15)11(3)4/h11H,8-10H2,1-7H3
InChIKeyUWSQCDAMDCNNAK-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds6

About 3,5,5-trimethylheptan-3-yl 2-methylpropanoate

3,5,5-trimethylheptan-3-yl 2-methylpropanoate (PubChem CID 126669173) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3,5,5-trimethylheptan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Name3,5,5-trimethylheptan-3-yl 2-methylpropanoate
PubChem CID126669173
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3,5,5-trimethylheptan-3-yl 2-methylpropanoate
SMILESCCC(C)(C)CC(C)(CC)OC(=O)C(C)C
InChIInChI=1S/C14H28O2/c1-8-13(5,6)10-14(7,9-2)16-12(15)11(3)4/h11H,8-10H2,1-7H3
InChIKeyUWSQCDAMDCNNAK-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethylhexyl pivalate
CID 85992
3-Octanol, 3,6-dimethyl-, 3-acetate
CID 108506
tert-Butyl 2-ethylhexanoate
CID 545312
1-Methyl-cyclohexyl propionate
CID 565892
Acetic acid, 3-methylhept-3-yl ester
CID 91696484
3,7-Dimethyloctan-3-yl 2,2-dimethylpropanoate
CID 86230225
Butanoic acid, 1-ethyl-1,4-dimethylhexyl ester
CID 3085861
2-Ethylhexyl 3,3-dimethylbutyrate
CID 3021142
2,4-Dimethyloctan-4-yl acetate
CID 13307726
(3-Ethyl-7,7,7-trifluoroheptan-3-yl) 2,2-dimethylbutanoate
CID 57579481
tert-butyl (3R)-2-ethyl-2-(fluoromethyl)-3-methylpentanoate
CID 88874222
Tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate
CID 88874225

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylheptan-3-yl 2-methylpropanoate?
The IUPAC name of 3,5,5-trimethylheptan-3-yl 2-methylpropanoate (CID 126669173) is 3,5,5-trimethylheptan-3-yl 2-methylpropanoate.
What is the SMILES notation for 3,5,5-trimethylheptan-3-yl 2-methylpropanoate?
The canonical SMILES for 3,5,5-trimethylheptan-3-yl 2-methylpropanoate is CCC(C)(C)CC(C)(CC)OC(=O)C(C)C.
What is the InChIKey of 3,5,5-trimethylheptan-3-yl 2-methylpropanoate?
The InChIKey is UWSQCDAMDCNNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-8-13(5,6)10-14(7,9-2)16-12(15)11(3)4/h11H,8-10H2,1-7H3.
What are the key properties of 3,5,5-trimethylheptan-3-yl 2-methylpropanoate?
3,5,5-trimethylheptan-3-yl 2-methylpropanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylheptan-3-yl 2-methylpropanoate is sourced from PubChem (CID 126669173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).