nonyl 3-methylbutanoate

C14H28O2 — CID 5463914

IUPACnonyl 3-methylbutanoate
SMILESCCCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyJHKZVDVMXZGMOX-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds10

About nonyl 3-methylbutanoate

nonyl 3-methylbutanoate (PubChem CID 5463914) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is nonyl 3-methylbutanoate.

Molecular Properties

Compound Namenonyl 3-methylbutanoate
PubChem CID5463914
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namenonyl 3-methylbutanoate
SMILESCCCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
InChIKeyJHKZVDVMXZGMOX-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
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

dodecyl 3-hydroxybutanoate
CID 18955122
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
dihexyl 3-(3-methylbutyl)pentanedioate
CID 171439359
dodecyl 2-(3-methylbutanoyloxy)hexadecanoate
CID 87965115
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
CID 174518027
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618

Frequently Asked Questions

What is the IUPAC name of nonyl 3-methylbutanoate?
The IUPAC name of nonyl 3-methylbutanoate (CID 5463914) is nonyl 3-methylbutanoate.
What is the SMILES notation for nonyl 3-methylbutanoate?
The canonical SMILES for nonyl 3-methylbutanoate is CCCCCCCCCOC(=O)CC(C)C.
What is the InChIKey of nonyl 3-methylbutanoate?
The InChIKey is JHKZVDVMXZGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of nonyl 3-methylbutanoate?
nonyl 3-methylbutanoate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-methylbutanoate is sourced from PubChem (CID 5463914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).