methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate

C26H42O4 — CID 156768302

IUPACmethyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate
SMILESCC[C@H](C)[C@@H](CCC=CCCCCCCCC(=O)OC)OCc1ccc(OC)cc1
InChIInChI=1S/C26H42O4/c1-5-22(2)25(30-21-23-17-19-24(28-3)20-18-23)15-13-11-9-7-6-8-10-12-14-16-26(27)29-4/h9,11,17-20,22,25H,5-8,10,12-16,21H2,1-4H3/t22-,25+/m0/s1
InChIKeyHSWMYPSSJDJJMQ-WIOPSUGQSA-N
MW418.62 g/mol
LogP6.87
Rot. Bonds17

About methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate

methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate (PubChem CID 156768302) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate.

Molecular Properties

Compound Namemethyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate
PubChem CID156768302
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate
SMILESCC[C@H](C)[C@@H](CCC=CCCCCCCCC(=O)OC)OCc1ccc(OC)cc1
InChIInChI=1S/C26H42O4/c1-5-22(2)25(30-21-23-17-19-24(28-3)20-18-23)15-13-11-9-7-6-8-10-12-14-16-26(27)29-4/h9,11,17-20,22,25H,5-8,10,12-16,21H2,1-4H3/t22-,25+/m0/s1
InChIKeyHSWMYPSSJDJJMQ-WIOPSUGQSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (7S)-8-anilino-7-[(4-methoxyphenyl)methoxy]-8-oxooctanoate
CID 68698621
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate?
The IUPAC name of methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate (CID 156768302) is methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate.
What is the SMILES notation for methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate?
The canonical SMILES for methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate is CC[C@H](C)[C@@H](CCC=CCCCCCCCC(=O)OC)OCc1ccc(OC)cc1.
What is the InChIKey of methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate?
The InChIKey is HSWMYPSSJDJJMQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-22(2)25(30-21-23-17-19-24(28-3)20-18-23)15-13-11-9-7-6-8-10-12-14-16-26(27)29-4/h9,11,17-20,22,25H,5-8,10,12-16,21H2,1-4H3/t22-,25+/m0/s1.
What are the key properties of methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate?
methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate has a molecular weight of 418.62 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate is sourced from PubChem (CID 156768302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).