propyl 2,5-dimethyl-5-propoxyhexanoate

C14H28O3 — CID 134988308

IUPACpropyl 2,5-dimethyl-5-propoxyhexanoate
SMILESCCCOC(=O)C(C)CCC(C)(C)OCCC
InChIInChI=1S/C14H28O3/c1-6-10-16-13(15)12(3)8-9-14(4,5)17-11-7-2/h12H,6-11H2,1-5H3
InChIKeyNLTSYXWLKQWWBN-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.56
Rot. Bonds9

About propyl 2,5-dimethyl-5-propoxyhexanoate

propyl 2,5-dimethyl-5-propoxyhexanoate (PubChem CID 134988308) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is propyl 2,5-dimethyl-5-propoxyhexanoate.

Molecular Properties

Compound Namepropyl 2,5-dimethyl-5-propoxyhexanoate
PubChem CID134988308
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Namepropyl 2,5-dimethyl-5-propoxyhexanoate
SMILESCCCOC(=O)C(C)CCC(C)(C)OCCC
InChIInChI=1S/C14H28O3/c1-6-10-16-13(15)12(3)8-9-14(4,5)17-11-7-2/h12H,6-11H2,1-5H3
InChIKeyNLTSYXWLKQWWBN-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 2,5-dimethyl-5-propoxyhexanoate?
The IUPAC name of propyl 2,5-dimethyl-5-propoxyhexanoate (CID 134988308) is propyl 2,5-dimethyl-5-propoxyhexanoate.
What is the SMILES notation for propyl 2,5-dimethyl-5-propoxyhexanoate?
The canonical SMILES for propyl 2,5-dimethyl-5-propoxyhexanoate is CCCOC(=O)C(C)CCC(C)(C)OCCC.
What is the InChIKey of propyl 2,5-dimethyl-5-propoxyhexanoate?
The InChIKey is NLTSYXWLKQWWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-6-10-16-13(15)12(3)8-9-14(4,5)17-11-7-2/h12H,6-11H2,1-5H3.
What are the key properties of propyl 2,5-dimethyl-5-propoxyhexanoate?
propyl 2,5-dimethyl-5-propoxyhexanoate has a molecular weight of 244.37 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,5-dimethyl-5-propoxyhexanoate is sourced from PubChem (CID 134988308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).