undecyl 3-methylbutanoate

C16H32O2 — CID 59104688

IUPACundecyl 3-methylbutanoate
SMILESCCCCCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17)14-15(2)3/h15H,4-14H2,1-3H3
InChIKeyITSQZEZOZHBTQN-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds12

About undecyl 3-methylbutanoate

undecyl 3-methylbutanoate (PubChem CID 59104688) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is undecyl 3-methylbutanoate.

Molecular Properties

Compound Nameundecyl 3-methylbutanoate
PubChem CID59104688
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameundecyl 3-methylbutanoate
SMILESCCCCCCCCCCCOC(=O)CC(C)C
InChIInChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17)14-15(2)3/h15H,4-14H2,1-3H3
InChIKeyITSQZEZOZHBTQN-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
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 undecyl 3-methylbutanoate?
The IUPAC name of undecyl 3-methylbutanoate (CID 59104688) is undecyl 3-methylbutanoate.
What is the SMILES notation for undecyl 3-methylbutanoate?
The canonical SMILES for undecyl 3-methylbutanoate is CCCCCCCCCCCOC(=O)CC(C)C.
What is the InChIKey of undecyl 3-methylbutanoate?
The InChIKey is ITSQZEZOZHBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17)14-15(2)3/h15H,4-14H2,1-3H3.
What are the key properties of undecyl 3-methylbutanoate?
undecyl 3-methylbutanoate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-methylbutanoate is sourced from PubChem (CID 59104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).