nonan-3-yl 2-methylpropanoate

C13H26O2 — CID 141408471

IUPACnonan-3-yl 2-methylpropanoate
SMILESCCCCCCC(CC)OC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-9-10-12(6-2)15-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyQLTSXCZBSVNSKO-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds8

About nonan-3-yl 2-methylpropanoate

nonan-3-yl 2-methylpropanoate (PubChem CID 141408471) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is nonan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Namenonan-3-yl 2-methylpropanoate
PubChem CID141408471
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namenonan-3-yl 2-methylpropanoate
SMILESCCCCCCC(CC)OC(=O)C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-8-9-10-12(6-2)15-13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyQLTSXCZBSVNSKO-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
CID 170431173
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
CID 158065862
dodecan-3-yl pentadecanoate
CID 54131907
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
octan-3-yl octanoate
CID 22035452

Frequently Asked Questions

What is the IUPAC name of nonan-3-yl 2-methylpropanoate?
The IUPAC name of nonan-3-yl 2-methylpropanoate (CID 141408471) is nonan-3-yl 2-methylpropanoate.
What is the SMILES notation for nonan-3-yl 2-methylpropanoate?
The canonical SMILES for nonan-3-yl 2-methylpropanoate is CCCCCCC(CC)OC(=O)C(C)C.
What is the InChIKey of nonan-3-yl 2-methylpropanoate?
The InChIKey is QLTSXCZBSVNSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-9-10-12(6-2)15-13(14)11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of nonan-3-yl 2-methylpropanoate?
nonan-3-yl 2-methylpropanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-3-yl 2-methylpropanoate is sourced from PubChem (CID 141408471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).