methyl 12-hydroxy-2-phenyloctadecanoate

C25H42O3 — CID 139643446

IUPACmethyl 12-hydroxy-2-phenyloctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H42O3/c1-3-4-5-14-19-23(26)20-15-9-7-6-8-10-16-21-24(25(27)28-2)22-17-12-11-13-18-22/h11-13,17-18,23-24,26H,3-10,14-16,19-21H2,1-2H3
InChIKeyHIZIYELCJSOKIY-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.79
Rot. Bonds17

About methyl 12-hydroxy-2-phenyloctadecanoate

methyl 12-hydroxy-2-phenyloctadecanoate (PubChem CID 139643446) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is methyl 12-hydroxy-2-phenyloctadecanoate.

Molecular Properties

Compound Namemethyl 12-hydroxy-2-phenyloctadecanoate
PubChem CID139643446
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Namemethyl 12-hydroxy-2-phenyloctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C25H42O3/c1-3-4-5-14-19-23(26)20-15-9-7-6-8-10-16-21-24(25(27)28-2)22-17-12-11-13-18-22/h11-13,17-18,23-24,26H,3-10,14-16,19-21H2,1-2H3
InChIKeyHIZIYELCJSOKIY-UHFFFAOYSA-N
XLogP6.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.79
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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Related Compounds

methyl 2-phenylheptanoate
CID 143443478
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
2-phenylheptanamide
CID 67221214
benzyl 2-phenylheptanoate
CID 175026183
(1R,5S)-1-phenyldecane-1,5-diol
CID 10879541
2-phenyloctadecanoyl chloride
CID 154195260

Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxy-2-phenyloctadecanoate?
The IUPAC name of methyl 12-hydroxy-2-phenyloctadecanoate (CID 139643446) is methyl 12-hydroxy-2-phenyloctadecanoate.
What is the SMILES notation for methyl 12-hydroxy-2-phenyloctadecanoate?
The canonical SMILES for methyl 12-hydroxy-2-phenyloctadecanoate is CCCCCCC(O)CCCCCCCCCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 12-hydroxy-2-phenyloctadecanoate?
The InChIKey is HIZIYELCJSOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-3-4-5-14-19-23(26)20-15-9-7-6-8-10-16-21-24(25(27)28-2)22-17-12-11-13-18-22/h11-13,17-18,23-24,26H,3-10,14-16,19-21H2,1-2H3.
What are the key properties of methyl 12-hydroxy-2-phenyloctadecanoate?
methyl 12-hydroxy-2-phenyloctadecanoate has a molecular weight of 390.61 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxy-2-phenyloctadecanoate is sourced from PubChem (CID 139643446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).