methyl 3-ethyldecanoate

C13H26O2 — CID 154021576

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

About methyl 3-ethyldecanoate

methyl 3-ethyldecanoate (PubChem CID 154021576) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is methyl 3-ethyldecanoate.

Molecular Properties

Compound Namemethyl 3-ethyldecanoate
PubChem CID154021576
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namemethyl 3-ethyldecanoate
SMILESCCCCCCCC(CC)CC(=O)OC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-10-12(5-2)11-13(14)15-3/h12H,4-11H2,1-3H3
InChIKeyWAQZLNFNBFCXGA-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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Related Compounds

methyl (3S)-3-aminotetradecanoate
CID 162514819
dimethyl 4-nonylheptanedioate
CID 168749478
methyl 3-methylnonadecanoate
CID 71374081
2-ethylhexyl 3-hexylundecanoate
CID 23148711
3-ethylhexadecanoic acid
CID 14298660
dioctyl 3-ethyltridecanedioate
CID 87117223
methyl 3-fluorononanoate
CID 57115724
3-ethylheptaneperoxoic acid
CID 54542102
methyl 4-pentylnonanoate
CID 177137762
methyl 3,6-dimethyltetracosanoate
CID 568165
dibutyl 3-ethyltridecanedioate
CID 87116234
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyldecanoate?
The IUPAC name of methyl 3-ethyldecanoate (CID 154021576) is methyl 3-ethyldecanoate.
What is the SMILES notation for methyl 3-ethyldecanoate?
The canonical SMILES for methyl 3-ethyldecanoate is CCCCCCCC(CC)CC(=O)OC.
What is the InChIKey of methyl 3-ethyldecanoate?
The InChIKey is WAQZLNFNBFCXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-9-10-12(5-2)11-13(14)15-3/h12H,4-11H2,1-3H3.
What are the key properties of methyl 3-ethyldecanoate?
methyl 3-ethyldecanoate 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 methyl 3-ethyldecanoate is sourced from PubChem (CID 154021576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).