methyl 3-hydroxy-2-tetradecyloctadecanoate

C33H66O3 — CID 537337

IUPACmethyl 3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H66O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)31(33(35)36-3)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-32,34H,4-30H2,1-3H3
InChIKeyNCKLMYIJGWLHIF-UHFFFAOYSA-N
MW510.89 g/mol
LogP10.71
Rot. Bonds29

About methyl 3-hydroxy-2-tetradecyloctadecanoate

methyl 3-hydroxy-2-tetradecyloctadecanoate (PubChem CID 537337) has the molecular formula C33H66O3 and a molecular weight of 510.89 g/mol. Its IUPAC name is methyl 3-hydroxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-tetradecyloctadecanoate
PubChem CID537337
Molecular FormulaC33H66O3
Molecular Weight510.89 g/mol
Exact Mass510.50
IUPAC Namemethyl 3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H66O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)31(33(35)36-3)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-32,34H,4-30H2,1-3H3
InChIKeyNCKLMYIJGWLHIF-UHFFFAOYSA-N
XLogP10.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 510.71
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 3-hydroxy-2-tetradecyloctadecanoate?
The IUPAC name of methyl 3-hydroxy-2-tetradecyloctadecanoate (CID 537337) is methyl 3-hydroxy-2-tetradecyloctadecanoate.
What is the SMILES notation for methyl 3-hydroxy-2-tetradecyloctadecanoate?
The canonical SMILES for methyl 3-hydroxy-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-tetradecyloctadecanoate?
The InChIKey is NCKLMYIJGWLHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)31(33(35)36-3)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-32,34H,4-30H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-tetradecyloctadecanoate?
methyl 3-hydroxy-2-tetradecyloctadecanoate has a molecular weight of 510.89 g/mol, XLogP of 10.71, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).