8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate

C49H87NO8 — CID 118916477

IUPAC8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCCCCCCCC)c(COC(=O)CCCN(C)C)c1
InChIInChI=1S/C49H87NO8/c1-5-7-9-11-13-19-25-32-47(51)56-40-29-23-17-15-21-27-38-54-45-35-36-46(44(42-45)43-58-49(53)34-31-37-50(3)4)55-39-28-22-16-18-24-30-41-57-48(52)33-26-20-14-12-10-8-6-2/h35-36,42H,5-34,37-41,43H2,1-4H3
InChIKeyPPNMKTCNXGGNGM-UHFFFAOYSA-N
MW818.23 g/mol
LogP12.88
Rot. Bonds42

About 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate

8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate (PubChem CID 118916477) has the molecular formula C49H87NO8 and a molecular weight of 818.23 g/mol. Its IUPAC name is 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate.

Molecular Properties

Compound Name8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
PubChem CID118916477
Molecular FormulaC49H87NO8
Molecular Weight818.23 g/mol
Exact Mass817.64
IUPAC Name8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCCCCCCCC)c(COC(=O)CCCN(C)C)c1
InChIInChI=1S/C49H87NO8/c1-5-7-9-11-13-19-25-32-47(51)56-40-29-23-17-15-21-27-38-54-45-35-36-46(44(42-45)43-58-49(53)34-31-37-50(3)4)55-39-28-22-16-18-24-30-41-57-48(52)33-26-20-14-12-10-8-6-2/h35-36,42H,5-34,37-41,43H2,1-4H3
InChIKeyPPNMKTCNXGGNGM-UHFFFAOYSA-N
XLogP12.88
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.23
LogP ≤ 512.88
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'}

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Related Compounds

2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
butyl 4-(dimethylamino)butanoate
CID 89434908
[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
CID 118916429
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 3-(diethylamino)propyl carbonate
CID 118916455
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742

Frequently Asked Questions

What is the IUPAC name of 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate?
The IUPAC name of 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate (CID 118916477) is 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate.
What is the SMILES notation for 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate?
The canonical SMILES for 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate is CCCCCCCCCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCCCCCCCC)c(COC(=O)CCCN(C)C)c1.
What is the InChIKey of 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate?
The InChIKey is PPNMKTCNXGGNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO8/c1-5-7-9-11-13-19-25-32-47(51)56-40-29-23-17-15-21-27-38-54-45-35-36-46(44(42-45)43-58-49(53)34-31-37-50(3)4)55-39-28-22-16-18-24-30-41-57-48(52)33-26-20-14-12-10-8-6-2/h35-36,42H,5-34,37-41,43H2,1-4H3.
What are the key properties of 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate?
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate has a molecular weight of 818.23 g/mol, XLogP of 12.88, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate is sourced from PubChem (CID 118916477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).