ethyl 3-methyldecanoate

C13H26O2 — CID 560492

IUPACethyl 3-methyldecanoate
SMILESCCCCCCCC(C)CC(=O)OCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-12(3)11-13(14)15-5-2/h12H,4-11H2,1-3H3
InChIKeyFSCWTVVABUSMIQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About ethyl 3-methyldecanoate

ethyl 3-methyldecanoate (PubChem CID 560492) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl 3-methyldecanoate.

Molecular Properties

Compound Nameethyl 3-methyldecanoate
PubChem CID560492
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl 3-methyldecanoate
SMILESCCCCCCCC(C)CC(=O)OCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-12(3)11-13(14)15-5-2/h12H,4-11H2,1-3H3
InChIKeyFSCWTVVABUSMIQ-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.94
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 ethyl 3-methyldecanoate?
The IUPAC name of ethyl 3-methyldecanoate (CID 560492) is ethyl 3-methyldecanoate.
What is the SMILES notation for ethyl 3-methyldecanoate?
The canonical SMILES for ethyl 3-methyldecanoate is CCCCCCCC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-methyldecanoate?
The InChIKey is FSCWTVVABUSMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-9-10-12(3)11-13(14)15-5-2/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 3-methyldecanoate?
ethyl 3-methyldecanoate has a molecular weight of 214.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyldecanoate is sourced from PubChem (CID 560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).