3-methylbutyl hexadecanoate

C21H42O2 — CID 3019031

IUPAC3-methylbutyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
InChIKeyNXBIDOXPIIWDMX-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds17

About 3-methylbutyl hexadecanoate

3-methylbutyl hexadecanoate (PubChem CID 3019031) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 3-methylbutyl hexadecanoate.

Molecular Properties

Compound Name3-methylbutyl hexadecanoate
PubChem CID3019031
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name3-methylbutyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
InChIKeyNXBIDOXPIIWDMX-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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 hexadecanoate?
The IUPAC name of 3-methylbutyl hexadecanoate (CID 3019031) is 3-methylbutyl hexadecanoate.
What is the SMILES notation for 3-methylbutyl hexadecanoate?
The canonical SMILES for 3-methylbutyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl hexadecanoate?
The InChIKey is NXBIDOXPIIWDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of 3-methylbutyl hexadecanoate?
3-methylbutyl hexadecanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl hexadecanoate is sourced from PubChem (CID 3019031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).