3,5,5-trimethylheptan-3-yl propanoate

C13H26O2 — CID 126669172

IUPAC3,5,5-trimethylheptan-3-yl propanoate
SMILESCCC(=O)OC(C)(CC)CC(C)(C)CC
InChIInChI=1S/C13H26O2/c1-7-11(14)15-13(6,9-3)10-12(4,5)8-2/h7-10H2,1-6H3
InChIKeyGMILTWNYAPRSKZ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds6

About 3,5,5-trimethylheptan-3-yl propanoate

3,5,5-trimethylheptan-3-yl propanoate (PubChem CID 126669172) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,5,5-trimethylheptan-3-yl propanoate.

Molecular Properties

Compound Name3,5,5-trimethylheptan-3-yl propanoate
PubChem CID126669172
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,5,5-trimethylheptan-3-yl propanoate
SMILESCCC(=O)OC(C)(CC)CC(C)(C)CC
InChIInChI=1S/C13H26O2/c1-7-11(14)15-13(6,9-3)10-12(4,5)8-2/h7-10H2,1-6H3
InChIKeyGMILTWNYAPRSKZ-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylheptan-3-yl propanoate?
The IUPAC name of 3,5,5-trimethylheptan-3-yl propanoate (CID 126669172) is 3,5,5-trimethylheptan-3-yl propanoate.
What is the SMILES notation for 3,5,5-trimethylheptan-3-yl propanoate?
The canonical SMILES for 3,5,5-trimethylheptan-3-yl propanoate is CCC(=O)OC(C)(CC)CC(C)(C)CC.
What is the InChIKey of 3,5,5-trimethylheptan-3-yl propanoate?
The InChIKey is GMILTWNYAPRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-11(14)15-13(6,9-3)10-12(4,5)8-2/h7-10H2,1-6H3.
What are the key properties of 3,5,5-trimethylheptan-3-yl propanoate?
3,5,5-trimethylheptan-3-yl propanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 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 propanoate is sourced from PubChem (CID 126669172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).