4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate

C50H85NO8 — CID 123811813

IUPAC4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate
SMILESCCCCCC=CCC=CCCCCCCCCOc1cc(CN(C)C)cc(OCCCCOC(=O)CCC(COC(=O)CCCCC)COC(=O)CCCCC)c1C
InChIInChI=1S/C50H85NO8/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-55-46-38-45(40-51(5)6)39-47(43(46)4)56-36-29-30-37-57-50(54)34-33-44(41-58-48(52)31-26-11-8-2)42-59-49(53)32-27-12-9-3/h15-16,18-19,38-39,44H,7-14,17,20-37,40-42H2,1-6H3
InChIKeyUQJJFMCLTHIBQD-UHFFFAOYSA-N
MW828.23 g/mol
LogP12.59
Rot. Bonds39

About 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate

4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate (PubChem CID 123811813) has the molecular formula C50H85NO8 and a molecular weight of 828.23 g/mol. Its IUPAC name is 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate.

Molecular Properties

Compound Name4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate
PubChem CID123811813
Molecular FormulaC50H85NO8
Molecular Weight828.23 g/mol
Exact Mass827.63
IUPAC Name4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate
SMILESCCCCCC=CCC=CCCCCCCCCOc1cc(CN(C)C)cc(OCCCCOC(=O)CCC(COC(=O)CCCCC)COC(=O)CCCCC)c1C
InChIInChI=1S/C50H85NO8/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-55-46-38-45(40-51(5)6)39-47(43(46)4)56-36-29-30-37-57-50(54)34-33-44(41-58-48(52)31-26-11-8-2)42-59-49(53)32-27-12-9-3/h15-16,18-19,38-39,44H,7-14,17,20-37,40-42H2,1-6H3
InChIKeyUQJJFMCLTHIBQD-UHFFFAOYSA-N
XLogP12.59
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.23
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate with MolForge

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Related Compounds

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
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
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
CID 123371606
4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359610
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate?
The IUPAC name of 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate (CID 123811813) is 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate.
What is the SMILES notation for 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate?
The canonical SMILES for 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate is CCCCCC=CCC=CCCCCCCCCOc1cc(CN(C)C)cc(OCCCCOC(=O)CCC(COC(=O)CCCCC)COC(=O)CCCCC)c1C.
What is the InChIKey of 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate?
The InChIKey is UQJJFMCLTHIBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H85NO8/c1-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-35-55-46-38-45(40-51(5)6)39-47(43(46)4)56-36-29-30-37-57-50(54)34-33-44(41-58-48(52)31-26-11-8-2)42-59-49(53)32-27-12-9-3/h15-16,18-19,38-39,44H,7-14,17,20-37,40-42H2,1-6H3.
What are the key properties of 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate?
4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate has a molecular weight of 828.23 g/mol, XLogP of 12.59, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate is sourced from PubChem (CID 123811813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).