methyl triacontanoate

C31H62O2 — CID 12400

IUPACmethyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
InChIKeyBIRUBGLRQLAEFF-UHFFFAOYSA-N
MW466.84 g/mol
LogP11.10
Rot. Bonds28

About methyl triacontanoate

methyl triacontanoate (PubChem CID 12400) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is methyl triacontanoate.

Molecular Properties

Compound Namemethyl triacontanoate
PubChem CID12400
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Namemethyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
InChIKeyBIRUBGLRQLAEFF-UHFFFAOYSA-N
XLogP11.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.10
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 methyl triacontanoate?
The IUPAC name of methyl triacontanoate (CID 12400) is methyl triacontanoate.
What is the SMILES notation for methyl triacontanoate?
The canonical SMILES for methyl triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl triacontanoate?
The InChIKey is BIRUBGLRQLAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3.
What are the key properties of methyl triacontanoate?
methyl triacontanoate has a molecular weight of 466.84 g/mol, XLogP of 11.10, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl triacontanoate is sourced from PubChem (CID 12400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).