3-methylbutyl nonanoate

C14H28O2 — CID 522676

IUPAC3-methylbutyl nonanoate
SMILESCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
InChIKeySHGMLOSSRPFLKG-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds10

About 3-methylbutyl nonanoate

3-methylbutyl nonanoate (PubChem CID 522676) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methylbutyl nonanoate.

Molecular Properties

Compound Name3-methylbutyl nonanoate
PubChem CID522676
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-methylbutyl nonanoate
SMILESCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
InChIKeySHGMLOSSRPFLKG-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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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl nonanoate?
The IUPAC name of 3-methylbutyl nonanoate (CID 522676) is 3-methylbutyl nonanoate.
What is the SMILES notation for 3-methylbutyl nonanoate?
The canonical SMILES for 3-methylbutyl nonanoate is CCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl nonanoate?
The InChIKey is SHGMLOSSRPFLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 3-methylbutyl nonanoate?
3-methylbutyl nonanoate 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 3-methylbutyl nonanoate is sourced from PubChem (CID 522676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).