[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate

C49H83NO4 — CID 123371606

IUPAC[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCC=CCC=CCCCCCCCCOc1cc(COC(=O)CCN(C)C)cc(OCCCCCCCCC=CCC=CCCCCC)c1C
InChIInChI=1S/C49H83NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-52-47-42-46(44-54-49(51)38-39-50(4)5)43-48(45(47)3)53-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41,44H2,1-5H3
InChIKeyBOUIGCIPURQRCZ-UHFFFAOYSA-N
MW750.21 g/mol
LogP14.37
Rot. Bonds37

About [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate

[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate (PubChem CID 123371606) has the molecular formula C49H83NO4 and a molecular weight of 750.21 g/mol. Its IUPAC name is [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
PubChem CID123371606
Molecular FormulaC49H83NO4
Molecular Weight750.21 g/mol
Exact Mass749.63
IUPAC Name[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCC=CCC=CCCCCCCCCOc1cc(COC(=O)CCN(C)C)cc(OCCCCCCCCC=CCC=CCCCCC)c1C
InChIInChI=1S/C49H83NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-52-47-42-46(44-54-49(51)38-39-50(4)5)43-48(45(47)3)53-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41,44H2,1-5H3
InChIKeyBOUIGCIPURQRCZ-UHFFFAOYSA-N
XLogP14.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.21
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
CID 118916429
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
CID 123733357
4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 86295644
4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate
CID 123662958
(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid
CID 154406272
4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate
CID 123811813
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
CID 142497088
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359707
[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
CID 144696181
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
CID 176648446
10-[3-[(dimethylamino)methyl]-5-(10-hexanoyloxydecoxy)phenoxy]decyl hexanoate;8-[3-[(dimethylamino)methyl]-5-(8-hexanoyloxyoctoxy)phenoxy]octyl hexanoate;2-[3-[(dimethylamino)methyl]-5-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate;10-[3-[(dimethylamino)methyl]-5-(10-octanoyloxydecoxy)phenoxy]decyl octanoate;8-[3-[(dimethylamino)methyl]-5-(8-octanoyloxyoctoxy)phenoxy]octyl octanoate
CID 159359383

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate?
The IUPAC name of [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate (CID 123371606) is [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate.
What is the SMILES notation for [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate?
The canonical SMILES for [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate is CCCCCC=CCC=CCCCCCCCCOc1cc(COC(=O)CCN(C)C)cc(OCCCCCCCCC=CCC=CCCCCC)c1C.
What is the InChIKey of [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate?
The InChIKey is BOUIGCIPURQRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H83NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-52-47-42-46(44-54-49(51)38-39-50(4)5)43-48(45(47)3)53-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41,44H2,1-5H3.
What are the key properties of [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate?
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate has a molecular weight of 750.21 g/mol, XLogP of 14.37, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 123371606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).