methyl 2-hydroxy-2-methylhexadecanoate

C18H36O3 — CID 530318

IUPACmethyl 2-hydroxy-2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(O)C(=O)OC
InChIInChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,20)17(19)21-3/h20H,4-16H2,1-3H3
InChIKeyLJDOGPABVJTNTI-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.00
Rot. Bonds14

About methyl 2-hydroxy-2-methylhexadecanoate

methyl 2-hydroxy-2-methylhexadecanoate (PubChem CID 530318) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methylhexadecanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methylhexadecanoate
PubChem CID530318
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Namemethyl 2-hydroxy-2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(O)C(=O)OC
InChIInChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,20)17(19)21-3/h20H,4-16H2,1-3H3
InChIKeyLJDOGPABVJTNTI-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-hydroxy-2-methylhexadecanoate?
The IUPAC name of methyl 2-hydroxy-2-methylhexadecanoate (CID 530318) is methyl 2-hydroxy-2-methylhexadecanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methylhexadecanoate?
The canonical SMILES for methyl 2-hydroxy-2-methylhexadecanoate is CCCCCCCCCCCCCCC(C)(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-2-methylhexadecanoate?
The InChIKey is LJDOGPABVJTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,20)17(19)21-3/h20H,4-16H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methylhexadecanoate?
methyl 2-hydroxy-2-methylhexadecanoate has a molecular weight of 300.48 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methylhexadecanoate is sourced from PubChem (CID 530318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).