2-methylbutyl decanoate

C15H30O2 — CID 3017826

IUPAC2-methylbutyl decanoate
SMILESCCCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3
InChIKeyJRJPVFOFQVUVLG-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.72
Rot. Bonds11

About 2-methylbutyl decanoate

2-methylbutyl decanoate (PubChem CID 3017826) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 2-methylbutyl decanoate.

Molecular Properties

Compound Name2-methylbutyl decanoate
PubChem CID3017826
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name2-methylbutyl decanoate
SMILESCCCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3
InChIKeyJRJPVFOFQVUVLG-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.72
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 2-methylbutyl decanoate?
The IUPAC name of 2-methylbutyl decanoate (CID 3017826) is 2-methylbutyl decanoate.
What is the SMILES notation for 2-methylbutyl decanoate?
The canonical SMILES for 2-methylbutyl decanoate is CCCCCCCCCC(=O)OCC(C)CC.
What is the InChIKey of 2-methylbutyl decanoate?
The InChIKey is JRJPVFOFQVUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3.
What are the key properties of 2-methylbutyl decanoate?
2-methylbutyl decanoate has a molecular weight of 242.40 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl decanoate is sourced from PubChem (CID 3017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).