2-cyanopropyl pentanoate

C9H15NO2 — CID 86135005

IUPAC2-cyanopropyl pentanoate
SMILESCCCCC(=O)OCC(C)C#N
InChIInChI=1S/C9H15NO2/c1-3-4-5-9(11)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3
InChIKeyCMUSMUYSHWFJQF-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds5

About 2-cyanopropyl pentanoate

2-cyanopropyl pentanoate (PubChem CID 86135005) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-cyanopropyl pentanoate.

Molecular Properties

Compound Name2-cyanopropyl pentanoate
PubChem CID86135005
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-cyanopropyl pentanoate
SMILESCCCCC(=O)OCC(C)C#N
InChIInChI=1S/C9H15NO2/c1-3-4-5-9(11)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3
InChIKeyCMUSMUYSHWFJQF-UHFFFAOYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-(2-ethoxypropoxy)propyl pentanoate
CID 87425057
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-hexyldecyl hexadecanoate
CID 3017919
2-methylundecyl undecanoate
CID 71429255
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
methyl 4-cyanopentanoate;pentanoic acid
CID 175240233

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropyl pentanoate?
The IUPAC name of 2-cyanopropyl pentanoate (CID 86135005) is 2-cyanopropyl pentanoate.
What is the SMILES notation for 2-cyanopropyl pentanoate?
The canonical SMILES for 2-cyanopropyl pentanoate is CCCCC(=O)OCC(C)C#N.
What is the InChIKey of 2-cyanopropyl pentanoate?
The InChIKey is CMUSMUYSHWFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-9(11)12-7-8(2)6-10/h8H,3-5,7H2,1-2H3.
What are the key properties of 2-cyanopropyl pentanoate?
2-cyanopropyl pentanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropyl pentanoate is sourced from PubChem (CID 86135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).